P,P’-二磷酸-二甲酯 | 26644-00-8

• 分子结构分类: 有机化合物 - 有机氧化合物 - 有机含氧阴离子化合物
• 中文名称: P,P’-二磷酸-二甲酯
• 中文别名: P,P'-二磷酸-二甲酯
• 英文名称: P¹,P²-Dimethyl diphosphate
• 英文别名: sym-dihydrogen dimethylpyrophosphate；P,P'-dimethyl pyrophosphate；dimethyl pyrophosphate；diphosphoric acid 1,2-dimethyl ester；P,P'-dimethyl dihydrogen diphosphate；P¹.P²-Dimethyl-diphosphat；Dimethyl acid pyrophosphate；[hydroxy(methoxy)phosphoryl] methyl hydrogen phosphate
• CAS: 26644-00-8
• 化学式: C₂H₈O₇P₂
• mdl: MFCD00048024
• 分子量: 206.029
• InChiKey: BPNLLIHZSAFABG-UHFFFAOYSA-N

物化性质

• 沸点：
  313.5±25.0 °C(Predicted)
• 密度：
  1.662±0.06 g/cm3(Predicted)
• 物理描述：
  Dimethyl acid pyrophosphate appears as a liquid. Noncombustible. May severely irritate skin, eyes and mucous membranes. Avoid contact.

计算性质

• 辛醇/水分配系数(LogP)：
  -2.1
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  102
• 氢给体数：
  2
• 氢受体数：
  7

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : P,P'-Dimethyl dihydrogen diphosphate
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
CAS-No. : 26644-00-8
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
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 3), H301
Skin sensitisation (Category 1), H317
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Xn Harmful R22, R43
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Danger
Hazard statement(s)
H301 Toxic if swallowed.
H317 May cause an allergic skin reaction.
Precautionary statement(s)
P280 Wear protective gloves.
P301 + P310 IF SWALLOWED: Immediately call a POISON CENTER or doctor/
physician.
Supplemental Hazard none
Statements
Other hazards - none

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SECTION 3: Composition/information on ingredients
Substances
Formula : C2H8O7P2
Molecular Weight : 206,03 g/mol
CAS-No. : 26644-00-8
EC-No. : 247-871-5
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
P,P'-Dimethyl dihydrogen diphosphate
Acute Tox. 3; Skin Sens. 1; -
H301, H317
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
P,P'-Dimethyl dihydrogen diphosphate
Xn, R22 - R43 -
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

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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. Take victim immediately to hospital. 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
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
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
Wear respiratory protection. Avoid breathing vapours, mist or gas. Ensure adequate ventilation.
Evacuate personnel to safe areas.
For personal protection see section 8.
Environmental precautions
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.
Methods and materials for containment and cleaning up
Soak up with inert absorbent material and dispose of as hazardous waste. 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 contact with skin and eyes. Avoid inhalation of vapour or mist.
Normal measures for preventive fire protection.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are
opened must be carefully resealed and kept upright to prevent leakage.
Specific end use(s)
A part from the uses mentioned in section 1.2 no other specific uses are stipulated

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SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Avoid contact with skin, eyes and clothing. Wash hands before breaks and immediately after handling
the product.
Personal protective equipment
Eye/face protection
Face shield and safety glasses 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
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Where risk assessment shows air-purifying respirators are appropriate use a full-face respirator
with multi-purpose combination (US) or type ABEK (EN 14387) respirator cartridges as a backup
to engineering controls. If the respirator is the sole means of protection, use a full-face supplied air
respirator. Use respirators and components tested and approved under appropriate government
standards such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Prevent further leakage or spillage if safe to do so. Do not let product enter drains.

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SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: liquid
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration 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- no data available
octanol/water
p) Auto-ignition 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
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available
In the event of fire: see section 5

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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 sensitisation
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
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

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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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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. Contact a licensed
professional waste disposal service to dispose of this material.
Contaminated packaging
Dispose of as unused product.

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SECTION 14: Transport information
UN number
ADR/RID: 2810 IMDG: 2810 IATA: 2810
UN proper shipping name
ADR/RID: TOXIC LIQUID, ORGANIC, N.O.S. (P,P'-Dimethyl dihydrogen diphosphate)
IMDG: TOXIC LIQUID, ORGANIC, N.O.S. (P,P'-Dimethyl dihydrogen diphosphate)
IATA: Toxic liquid, organic, n.o.s. (P,P'-Dimethyl dihydrogen diphosphate)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
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
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为产物：
  描述：

  磷酸单甲酯 在 N,N'-羰基二咪唑 作用下， 以 四氢呋喃 为溶剂， 生成 P,P’-二磷酸-二甲酯
  参考文献：
  名称：

  Schaller,H. et al., Chemische Berichte, 1961, vol. 94, p. 1621 - 1633

  摘要：

  DOI：

文献信息

• E-(hydroxyimino)(hydroxymethoxyphosphinyl)acetic acid: Synthesis and pH-dependent fragmentation
  作者：Boris A. Kashemirov、Mari Fujimoto、Charles E. McKenna

  DOI：10.1016/0040-4039(95)02099-3

  日期：1995.12

  In contrast to both its parent “troika” acid (E-1, a phosphorylating agent at pH 7 and 25 °C) and its C-methyl isomer (E-2, which is stable at both acidic and neutral pH), (E)-(hydroxyimino)(hydroxymethoxyphosphinyl)acetic acid E-3 was unreactive at pH 7 and 25 °C but at pH 1.5 fragmented to methyl phosphate 10 (15%) and methyl phosphorocyanidate 11 (85%). The minor product is consistent with solvent

  与此相反，以它的两个亲本“三方”酸（ë - 1，在pH 7和25℃的磷酸化试剂）和它的C-甲基异构体（ë - 2，其是稳定的，在酸性和中性pH），（È）-（羟基亚氨基）（羟基甲氧基亚膦酰基）乙酸E - 3在pH 7和25℃下不反应，但在pH 1.5下断裂成甲基磷酸酯10（15％）和磷腈基甲基丙烯酸酯11（85％）。次要产物与溶剂磷酸化醛一致，该反应仅在E - 1下观察到。拟议的非磷酸化断裂途径涉及初步È → ž的isomerizalion 3之前至C α -C β裂解。当在乙腈或EtOH中加热E - 3的DCHA +盐（E - 9）时，也检测到双重裂解途径（31 P NMR）；除了磷酸化产物（16–19％）外，还形成了11种（81–84％）。的反应ë - 9在回流的EtOH中：吨-BuOH（1：1）显示产物形成低立体选择性（约3：1个的乙基甲基磷酸酯：吨丁基甲基磷酸酯），支持一个游离的磷酸化过程。
• Decomposition of N-Phosphorylated Nitrogen Mustards: A Mechanistic Investigation
  作者：Charlotte le Roux、Agnes M. Modro、Tomasz A. Modro

  DOI：10.1021/jo00117a039

  日期：1995.6

  Lithium methyl N-(2-chloroethyl)phosphoramidate (2b) and lithium methyl N,N-bis(2-chloroethyl)phosphoramidate (2c) were prepared as models of N-phosphorylated mustards used in cancer chemotherapy. The decomposition of those substrates in D2O and in D2O-pyridine-d(5) was studied to elucidate the mechanism of their alkylating reactivity. The products of the decomposition and the variation of the proportions of the products with time were determined, and the results led to the following conclusions. Decomposition of substrates of the type 2 can follow three independent pathways: (i) 1,5-cyclization to a 1,3,2-oxazaphospholidine derivative, followed by fast ring opening via the pH-dependent P-O or P-N bond cleavage; (ii) 1,3-cyclization to a N-phosphorylated aziridinium derivative, followed by the nucleophilic opening of the aziridine ring; (iii) fragmentation to metaphosphate and aziridine species, followed by rapid reactions of those intermediates with nucleophiles. The first pathway deactivates the substrate with respect to the alkylating reactivity. Relative contributions of individual pathways to the decomposition are highly sensitive to the detailed structure of the substrate and to the nucleophilic composition of the reaction medium.
• McKenna, Charles E.; Kashemirov, Boris A.; Fujimoto, Mari, Phosphorus, Sulfur and Silicon and the Related Elements, 1996, vol. 111, p. 158
  作者：McKenna, Charles E.、Kashemirov, Boris A.、Fujimoto, Mari

  DOI：——

  日期：——
• Monomeric methyl metaphosphate: reactions with carbonyl groups
  作者：Arnold C. Satterthwait、F. H. Westheimer

  DOI：10.1021/ja00533a027

  日期：1980.6
• SATTERTHWAIT A. C.; WESTHEIMER F. H., J. AMER. CHEM. SOC., 1980, 102, NO 13, 4464-4472
  作者：SATTERTHWAIT A. C.、 WESTHEIMER F. H.

  DOI：——

  日期：——