Benzoic acid-|A-13C
Basic information
- CAS
3880-99-7- Standard SMILES
O=[13C](O)c1ccccc1- InChIKey
WPYMKLBDIGXBTP-CDYZYAPPSA-N- Molecular formula
- C7H6O2
- Average molar mass
- 123.11 g/mol
- Monoisotopic mass
- 123.04013427
Names & identifiers
- Preferred name
- Benzoic acid-|A-13C
- IUPAC
- (13C)benzoic acid
- English name
- Benzoic acid-alpha-13C
- Molecular formula
- C7H6O2
- Molecular weight
- 123.11
Names & synonyms
Benzoic acid-|A-13CDTXSID80274646RefChem:1079337DTXCID30226110Benzoic acid-alpha-13C3880-99-7Benzoic-13C AcidBenzoic acid-13CBENZOICACID-ALPHA-13CMFCD00002399Benzoic acid-Benzoic-carboxy-13c acid
Show more names
13C]-Benzoic acidbenzoic acid-α-13cBenzoic Acid-α-13C13C Labeled benzoic acid
Benzoic acid-carboxy-13C(carboxy-~13~C)Benzoic acidHY-N0216S2BENZOIC ACID-CARBOXY-13C1BENZOIC ACID (CARBOXYL-13C)AKOS015889526Benzoic acid-alpha-13C (99atom% 13C)Benzoic acid-alpha-13C, 99 atom % 13C
Database identifiers
- CAS
3880-99-7- PubChem CID
- 19759
- DTXSID
DTXSID80274646- EC Number
- 624-437-7
- Nikkaji
- J308.100A
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.)
- Density
- 1.198 · 1.198±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Room Temperature
- solubility
- Ethanol (Slightly), Methanol (Slightly)
- form
- Solid
- color
- White to Off-White
- InChI
- 1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)/i7+1
- InChIKey
- WPYMKLBDIGXBTP-CDYZYAPPSA-N
- SMILES
- O[13C](=O)c1ccccc1
- 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
Hazard Classes and CategoriesAcute Tox. 4 (97.4%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- 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
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT RE 1 Inhalation
- Precautionary statements
- P261-P280-P305+P351+P338-P342+P311
Chemistry & industry
Applications
UsesBenzoic acid-13C is the 13C-labeled Benzoic acid. Benzoic acid is an aromatic alcohol existing naturally in many plants and is a common additive to food, drinks, cosmetics and other products. It acts as preservatives through inhibiting both bacteria and fungi.
Upstream & downstream products
Downstream products
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Related reactions
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Compound notes
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