苄基磷酸 | 6881-57-8

• 物质功能分类: 有机原料 - 羧酸类化合物及衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 苄基磷酸
• 中文别名: 苯甲基磷酸；苄基磷酸,97%
• 英文名称: benzylphosphonic acid
• 英文别名: Benzyl-phosphonsaeure
• CAS: 6881-57-8
• 化学式: C₇H₉O₃P
• mdl: MFCD00039519
• 分子量: 172.12
• InChiKey: OGBVRMYSNSKIEF-UHFFFAOYSA-N

物化性质

• 熔点：
  165-166°C
• 沸点：
  378.2±35.0 °C(Predicted)
• 密度：
  1.378±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  -0.1
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  57.5
• 氢给体数：
  2
• 氢受体数：
  3

安全信息

• TSCA：
  Yes
• 危险等级：
  8
• 危险品标志：
  Xi
• 危险类别码：
  R34
• 危险品运输编号：
  3261
• 海关编码：
  2931900090
• 包装等级：
  III
• 危险类别：
  8
• 安全说明：
  S26,S36/37/39
• WGK Germany：
  3
• 储存条件：
  室温、干燥且通风良好的环境

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Benzylphosphonic acid
CAS-No. : 6881-57-8
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
The product does not need to be labelled in accordance with EC directives or respective national laws.
Other hazards
Reacts violently with water.

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : Phenylmethylphosphonic acid
Formula : C7H9O3P
Molecular Weight : 172,12 g/mol

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Section 4. FIRST AID MEASURES
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides, Oxides of phosphorus
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Avoid
breathing dust.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Handle and store under inert gas. Moisture sensitive.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: 173 - 178 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- log Pow: 0,896
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents, Bases
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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Section 15. REGULATORY INFORMATION
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
no data available
Chemical Safety Assessment
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

反应信息

• 作为反应物：
  描述：

  苄基磷酸 在 草酰氯 、 sodium hexamethyldisilazane 、 三乙胺 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 甲苯 为溶剂， 反应 8.0h， 生成 (2S,4S,5R)-2-[(1R)-α-Fluorobenzyl]-3,4-dimethyl-2-oxo-5-phenyl-1,3,2λ⁵-oxazaphospholidine
  参考文献：
  名称：

  Preparation of chiral α-monofluoroalkylphosphonic acids and their evaluation as inhibitors of protein tyrosine phosphatase 1B

  摘要：

  通过对以(â)-麻黄碱为手性助剂的不对称磷酰胺酸的δ-碳酰离子进行非对映选择性亲电氟化，合成了对映体纯的δ-一氟烷基膦酸4â9。氟化反应的非对映过量在很大程度上取决于碱和反离子的性质，脱氧率在 2%-72% 之间。通过柱层析法获得了非对映纯的δ±-氟磷酰胺酸盐。通过 X 射线晶体学确定了氟化膦酰酰胺酸盐的绝对立体化学结构。用 MeOHâTFA 除去麻黄碱助剂，然后用 TMSBr 处理，得到了δ-单氟烷基膦酸 4â9 ，产率为中等至良好。在手性碱奎尼丁存在下对手性膦酸 4â9 进行的 19F-NMR 分析表明，膦酸的ee值大于 97%。用 4â9 和蛋白酪氨酸磷酸酶 1B (PTP1B) 进行的抑制研究表明，R-对映体的抑制作用比相应的 S-对映体强约 10 倍，但比δ,δ-二氟类似物低 10 倍。本文讨论了造成这些差异的可能原因。

  DOI：

  10.1039/a908086d
• 作为产物：
  描述：

  苯基膦酸二乙酯 在 盐酸 、 水 作用下， 生成 苄基磷酸
  参考文献：
  名称：

  次膦酸盐和膦酸盐的水解和醇解

  摘要：

  摘要 次膦酸和膦酸有用的中间体和生物活性化合物可以分别由它们的酯制备：次膦酸盐和膦酸盐，通过酸催化水解在常规加热或MW照射下进行。烷基次膦酸盐的酯交换反应仅在合适的离子液体作为催化剂存在的情况下进行。在苯基膦酸盐的情况下，取决于离子液体的性质，酯的形成伴随着 C-O 键的裂变。

  DOI：

  10.1080/10426507.2021.1991345
• 作为试剂：
  描述：

  benzylphosphonic dichloride 在 zinc(II) fluoride 、 苄基磷酸 作用下， 生成 benzylphosphonofluoridic acid
  参考文献：
  名称：

  Bender,R. et al., Phosphorus and the Related Group V Elements, 1974, vol. 4, p. 183 - 186

  摘要：

  DOI：

文献信息

• Process for the preparation of phosphonic acid dihalides
  申请人：Hoechst Aktiengesellschaft

  公开号：US03972923A1

  公开（公告）日：1976-08-03

  Process for preparing phosphonic acid dihalides of the formula ##EQU1## wherein R is alkyl of 1 to 18 carbon atoms, cycloalkyl of 4 to 8 carbon atoms, alkenyl of 2 to 18 carbon atoms, phenyl, phenalkyl or alkyl-phenyl of 7 to 8 carbon atoms, phenyl, phenalkyl or alkyl-phenyl of 7 to 8 carbon atoms, all radicals R optionally being substituted by chlorine, bromine, cyano or lower acyloxy, and wherein X is halogen such as 2-chloroethane phosphonic acid dichloride, by reacting phosphonic or thio-phosphonic acids of the formula ##EQU2## wherein Y is oxygen or sulfur, their salts or functional derivatives, with acid halides of the formula (CO).sub.n X.sub.2 (III) wherein X is chlorine or bromine and n is 1 or 2, in the presence of 0.2 - 5% or in the presence of 0.01 to 0.2% by weight of 1. compounds containing at least one tri- to pentavalent nitrogen or phosphorus atom, which in the case of nitrogen is bound with 1 to 4, in the case of phosphorus with at least 3 valences to organic radicals having up to 20 carbon atoms, two of these valences optionally forming a double bond, or 2. mono-di- or tribasic organic or inorganic fully amidated acids or tri- or pentavalent phosphorus, the N atom of which optionally being substituted by aliphatic radicals having up to 20 carbon atoms, and the organic radicals of which contain up to 20 carbon atoms, If required, in the presence of an inert solvent.

  制备式为##EQU1##的膦酸二卤代物的过程，其中R是1至18个碳原子的烷基，4至8个碳原子的环烷基，2至18个碳原子的烯基，苯基，苯基烷基或7至8个碳原子的烷基苯基，苯基，苯基烷基或7至8个碳原子的烷基苯基，所有基团R可选择地被氯，溴，氰基或较低的酰氧基取代，其中X是卤素，例如2-氯乙烷膦酸二氯化物，通过将式为##EQU2##的膦酸或硫膦酸与式为(CO).sub.nX.sub.2(III)的酸卤反应而得，其中Y是氧或硫，它们的盐或功能衍生物，X是氯或溴，n为1或2，在0.2-5%的存在下或在0.01至0.2%的存在下按重量计的1.至少含有一个三至五价氮或磷原子的化合物，其中在氮的情况下与1至4个，在磷的情况下与至少3个价的有机基团结合，这些价中的两个可选择地形成双键，或2.单，二或三碱基的有机或无机全酰胺酸或三价或五价磷，其中N原子可选择地被含有最多20个碳原子的脂肪基团取代，其有机基团含有最多20个碳原子，如有必要，在惰性溶剂的存在下。
• [EN] COMPOUNDS AND METHODS FOR TARGETING HSP90<br/>[FR] COMPOSÉS ET PROCÉDÉS POUR LE CIBLAGE DE HSP90
  申请人：UNIV DUKE

  公开号：WO2014025395A1

  公开（公告）日：2014-02-13

  Described herein are compounds that may selectively bind to Hsp90, methods of using the compounds, and kits including the compounds. The compounds may include detection moieties such as fluorophores that may allow for selective detection of Hsp90 in a sample.

  本文描述了可能选择性结合到Hsp90的化合物，使用这些化合物的方法，以及包括这些化合物的试剂盒。这些化合物可能包括检测基团，如荧光团，可以允许在样本中选择性地检测Hsp90。
• Method and compositions for identifying anti-HIV therapeutic compounds
  申请人：GILEAD SCIENCES, INC.

  公开号：US20040121316A1

  公开（公告）日：2004-06-24

  Methods are provided for identifying anti-HIV therapeutic compounds substituted with carboxyl ester or phosphonate ester groups. Libraries of such compounds are screened optionally using the novel enzyme GS-7340 Ester Hydrolase. Compositions and methods relating to GS-7340 Ester Hydrolase also are provided.

  提供了一种鉴定含有羧酸酯或磷酸酯基团抗HIV治疗化合物的方法。可以选择使用新型酶GS-7340酯水解酶筛选这类化合物的文库。还提供了与GS-7340酯水解酶相关的组合物和方法。
• Pyrazolopyrimidines as therapeutic agents
  申请人：Abbott Laboratories

  公开号：US20020156081A1

  公开（公告）日：2002-10-24

  The present invention provides compounds of Formula I, 1 including pharmaceutically acceptable salts and/or prodrugs thereof, where G, R 2 , and R 3 are defined as described herein.

  本发明提供了公式I的化合物，包括其药学上可接受的盐和/或前药，其中G、R2和R3的定义如本文所述。
• Kinase inhibitors
  申请人：——

  公开号：US20030225098A1

  公开（公告）日：2003-12-04

  The present application is directed to pyrazolopyrirnidine and furopyrimidine analogs of the formula (I) 1 wherein the substituents are as defined herein, which are useful as kinase inhibitors.

  本申请涉及式(I)的吡唑吡啶和呋喃嘧啶类似物，其中取代基如本文所定义，这些类似物可用作激酶抑制剂。