苯甲酸钠-D5 | 62790-26-5

• 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: 苯甲酸钠-D5
• 英文名称: sodium benzoate-d5
• 英文别名: sodium;2,3,4,5,6-pentadeuteriobenzoate
• CAS: 62790-26-5
• 化学式: C₇H₅O₂*Na
• 分子量: 149.066
• InChiKey: WXMKPNITSTVMEF-GWVWGMRQSA-M

物化性质

• 熔点：
  >300 °C(lit.)
• 闪点：
  121 °C
• 溶解度：
  可微溶于水

计算性质

• 辛醇/水分配系数(LogP)：
  -2.95
• 重原子数：
  10
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  40.1
• 氢给体数：
  0
• 氢受体数：
  2

安全信息

• 危险品标志：
  Xn
• 安全说明：
  S22,S26,S36/37/39,S45
• 危险类别码：
  R22,R42/43,R41,R37/38

SDS

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SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : Sodium benzoate-d5
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. : 62790-26-5
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 4), H302
Skin irritation (Category 2), H315
Serious eye damage (Category 1), H318
Respiratory sensitisation (Category 1), H334
Skin sensitisation (Category 1), H317
Specific target organ toxicity - single exposure (Category 3), H335
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, R37/38, R41, R42/43
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)
H302 Harmful if swallowed.
H315 Causes skin irritation.
H317 May cause an allergic skin reaction.
H318 Causes serious eye damage.
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust/ fume/ gas/ mist/ vapours/ spray.
P280 Wear protective gloves/ eye protection/ face protection.
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
P342 + P311 If experiencing respiratory symptoms: 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
Chemical characterization : Isotopically labeled
Synonyms : Benzoic acid-2,3,4,5,6-d5sodium salt
Benzoic acid-2,3,4,5,6-d5sodium salt
Formula : C7D5NaO2
Molecular Weight : 149,13 g/mol
CAS-No. : 62790-26-5
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
Sodium benzoate-d5
Acute Tox. 4; Skin Irrit. 2; Eye -
Dam. 1; Resp. Sens. 1; Skin
Sens. 1; STOT SE 3; H302,
H315, H317, H318, H334,
H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
Sodium benzoate-d5
Xn, R22 - R37/38 - R41 - -
R42/43
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. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
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, Sodium oxides
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 vapours, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
For personal protection see section 8.
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 contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.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.
Store under inert gas. hygroscopic
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
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
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 particle
respirator type N100 (US) or type P3 (EN 143) 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
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: Fine crystals and fragments
Colour: white
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing Melting point/range: > 300 °C - lit.
point
f) Initial boiling point and 248,9 °C at 1.013 hPa
boiling range
g) Flash point 121 °C - closed cup
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
Stable under recommended storage conditions.
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
no data available
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
Respiratory or skin sensitisation
no data available
Germ cell mutagenicity
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
Specific target organ toxicity - single exposure
Inhalation - May cause respiratory irritation.
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. 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
For this product a chemical safety assessment was not carried out

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SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
Eye Dam. Serious eye damage
H302 Harmful if swallowed.
H315 Causes skin irritation.
H317 May cause an allergic skin reaction.
H318 Causes serious eye damage.
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled.
H335 May cause respiratory irritation.
Resp. Sens. Respiratory sensitisation
Skin Irrit. Skin irritation
Skin Sens. Skin sensitisation
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
R37/38 Irritating to respiratory system and skin.
R41 Risk of serious damage to eyes.
R42/43 May cause sensitisation by inhalation and skin contact.
Further information
Copyright 2013 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.

制备方法与用途

苯甲酸盐-d5(钠)是带有氘标记的苯甲酸钠[1]。

反应信息

• 作为反应物：
  描述：

  copper(ll) sulfate pentahydrate 、 苯甲酸钠-D5 、 重水 以 重水 为溶剂， 生成
  参考文献：
  名称：

  准一维S = 1/2反铁磁体的磁性：苯甲酸铜。

  摘要：

  We use magnetic susceptibility and inelastic neutron scattering measurements to show that copper benzoate, Cu(C6D5COO)(2) . 3D(2)O, is a quasi-one-dimensional S=1/2 antiferromagnet with an exchange constant J=1.57 meV Below T=0.8 K a ferromagnetic contribution to the susceptibility marks the onset of canted three-dimensional (3D) antiferromagnetic order. An external magnetic field suppresses this effect, and the susceptibility measured in high held shows only the response of a S=1/2 chain. The dynamic correlation function S((q) over tilde,omega) measured by neutron scattering shows only 1D spin correlations for (h) over bar omega greater than or equal to 0.4 meV at T=1.8 K. There is clear evidence of a continuum of magnetic excitations, consistent with the current theoretical picture of the excitation spectrum of the S=1/2 chain at T=0 K.

  DOI：

  10.1103/physrevb.53.2583
• 作为产物：
  描述：

  sodium benzoate 在 10% Pt/activated carbon 、 重水 作用下， 以 异丙醇 为溶剂， 反应 24.0h， 以99%的产率得到苯甲酸钠-D5
  参考文献：
  名称：

  室温下芳烃的H–D交换氘

  摘要：

  在室温下，在2-丙醇和D 2 O的混合溶剂中，碳原子上的铂族金属在碳上有效催化氢（H）-氘（D）交换反应，生成氘标记的芳烃。碳上的铂（Pt / C）和碳上的铱（Ir / C）是适用的催化剂，芳烃核上带有羰基，氟，酚羟基，氨基或膦酸的各种芳烃有效地氘化了。非加热条件对于可扩展的工业制备很有价值。

  DOI：

  10.1021/acs.oprd.8b00383

文献信息

• LOCKLEY, W. J. S., J. LABELLED COMPOUNDS AND RADIOPHARM., 1984, 21, N 2, 45-57
  作者：LOCKLEY, W. J. S.

  DOI：——

  日期：——