(2H5)benzoic acid
Basic information
- CAS
1079-02-3- Standard SMILES
[2H]c1c([2H])c([2H])c(C(=O)O)c([2H])c1[2H]- InChIKey
WPYMKLBDIGXBTP-RALIUCGRSA-N- Molecular formula
- C7H6O2
- Average molar mass
- 127.15 g/mol
- Monoisotopic mass
- 127.06816316
Names & identifiers
- Preferred name
- (2H5)benzoic acid
- IUPAC
- 2,3,4,5,6-pentadeuteriobenzoic acid
- English name
- Benzoic acid-d5
- Molecular formula
- C7HD5O2
- Molecular weight
- 127.15
Names & synonyms
benzoic-d5 acid(2H5)Benzoic acidRefChem:396734214-089-0benzoic acid-d51079-02-32,3,4,5,6-pentadeuteriobenzoic acidBenzoic acid-2,3,4,5,6-d5MFCD00002400Benzoic-2,3,4,5,6-d5 acidBENZOIC ACID-RING-D5Benzoic acid D5 (phenyl D5)
Show more names
E 210-d5NSC 149-d5Purox B-d5Retardex-d5Tenn-Plas-d5VevoVitall-d5Retarder BA-d5Salvo Liquid-d5Solvo Powder-d5
Pentadeuteriobenzoic acidC7HD5O2d5-benzoic acidBenzoic-d5 -acidEINECS 214-089-0Benzoic- d5- acid(~2~H_5_)Benzoic acidSCHEMBL2198415
Database identifiers
- CAS
1079-02-3- PubChem CID
- 71603
- DTXSID
DTXSID00910574- EC Number
- 214-089-0
- Nikkaji
- J217.204F
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Physicochemical properties
- Melting point
- 121 · 121-125 °C(lit.)
- Boiling point
- 249 °C · 249 °C(lit.)
- storage temp.
- Refrigerator
- solubility
- Acetonitrile (Slightly), Chloroform (Slightly), Ethyl Acetate (Slightly), Methan
- form
- Solid
- color
- White to Off-White
- InChI
- InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i1D,2D,3D,4D,5D
- InChIKey
- WPYMKLBDIGXBTP-RALIUCGRSA-N
- SMILES
- C(C1C([2H])=C([2H])C([2H])=C([2H])C=1[2H])(=O)O
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 12 · NA.12
- CAS Number Unlabeled
- 65 · 65-85-0
- Symbol(GHS)
- 5 · GHS05,GHS07,GHS08
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H317-H318-H334-H335
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzoic-d5 acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- hs_code
- 28459010
- risk_code
- 22-37/38-41-42/43
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07,GHS08
- hazard_code
- Xn
- safety_code
- 22-26-36
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- target organs
- Lungs
- Hazard statements
- H302-H315-H317-H318-H334-H335
Chemistry & industry
Applications
UsesBenzoic Acid-d5 can be intended for use as an internal standard for the quantification of Benzoic Acid by GC- or LC-mass spectrometry.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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