Basic information
- Standard SMILES
CC(=O)c1ccccc1C(=O)O- InChIKey
QDAWXRKTSATEOP-UHFFFAOYSA-N- Molecular formula
- C9H8O3
- Average molar mass
- 164.16 g/mol
- Monoisotopic mass
- 164.04734412
Names & identifiers
- Preferred name
- 2-Acetylbenzoic acid
- IUPAC
- 2-acetylbenzoic acid
- English name
- 2-Acetylbenzoic acid
- Molecular formula
- C9H8O3
- Molecular weight
- 164.16
Names & synonyms
2-Acetylbenzoic acid577-56-0Benzoic acid, 2-acetyl-Acetophenone-2-carboxylic acidEINECS 209-413-2AI3-22133DTXSID00206404NSC 4076802-acetylbenzoateRefChem:84996DTXCID60128895209-413-2
Show more names
AKOS B028763AURORA KA-73002-AcetylbenzoicAKOS BBS-00000782RARECHEM AL BO 0871o-Carboxyacetophenone
QDAWXRKTSATEOP-UHFFFAOYSA-No-Acetylbenzoic acidBenzoic acid, acetyl-MFCD000024752-AcetYl-Benzoic AcidCHEMBL36292402-Acetylbenzoicacid2'-Acetophenonecarboxylic Acid
Database identifiers
- CAS
577-56-0- PubChem CID
- 68474
- DTXSID
DTXSID00206404- ChEMBL
CHEMBL3629240- EC Number
- 209-413-2
- Nikkaji
- J95.012B
Properties
Computed structural properties
- XLogP
- 0.8
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 198
Experimental & physicochemical properties
SpringerMaterials PropertiesCrystal structure
LogP0.81
Physicochemical properties
- Melting point
- 115 · 115-117 °C (lit.)
- Boiling point
- 251.61 °C · 251.61°C (rough estimate)
- Density
- 1.2132 · 1.2132 (rough estimate)
- refractive index
- 1.538 · 1.5380 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Dichloromethane, Ethyl Acetate, Methanol (Slightly)
- pka
- 1 · pK1: 4.13 (25°C)
- form
- Crystalline Powder
- color
- Light yellow to light orange
- Water Solubility
- Soluble in Dichloromethane and Ethyl Acetate. Slightly soluble in water.
- BRN
- 1210557 · 1210557
- InChI
- InChI=1S/C9H8O3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-5H,1H3,(H,11,12)
- InChIKey
- QDAWXRKTSATEOP-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC=C1C(C)=O
- CAS DataBase Reference
- 577 · 577-56-0(CAS DataBase Reference)
- NIST Chemistry Reference
- 2 · 2-Acetylbenzoic acid(577-56-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 335 · H335-H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 37 · 37/39-26-36-24/25
- WGK Germany
- 3 · 3
- HS Code
- 29183000 · 29183000
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzoic acid, 2-acetyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29183000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 37/39-26-36-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H315-H319
- Precautionary statements
- P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P280g-P305+P351+P338
Chemistry & industry
Applications
UsesA common component of hair dyes.
Uses2-Acetylbenzoic acid is used as a component of hair dyes. It is used as an intermediate for pharmaceutical, cosmetics, agrochemical and food industries.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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