3-Acetylbenzoic acid

HCID 220324

Notes Reactions

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Basic information

CAS: 586-42-5
Standard SMILES: CC(=O)c1cccc(C(=O)O)c1
InChIKey: CHZPJUSFUDUEMZ-UHFFFAOYSA-N
Molecular formula: C9H8O3
Average molar mass: 164.16 g/mol
Monoisotopic mass: 164.04734412

Names & identifiers

Preferred name: 3-Acetylbenzoic acid
IUPAC: 3-acetylbenzoic acid
English name: 3-Acetylbenzoic acid
Molecular formula: C9H8O3
Molecular weight: 164.16

Names & synonyms

3-Acetylbenzoic acid586-42-5CHZPJUSFUDUEMZ-UHFFFAOYSA-DTXSID40277572RefChem:92822DTXCID30228730629-958-3InChI=1/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)Benzoic acid, 3-acetyl-m-acetylbenzoic acidMFCD000458473-(1-Oxoethyl)benzoic acid

Show more names

3-acetylbenzoateRARECHEM AL BO 00463-ethanoylbenzoic acid3-Acetylbenzoic acid,98%3-Acetylbenzoic acid 98%3-Acetylbenzoic Acid >3-Acetophenonecarboxylic

3-Acetophenonecarboxylic Acid3'-Acetophenonecarboxylic AcidNSC-2932CK2180STK503902EN300-861483-AcetylbenzoicacidAE-562/43460672

Database identifiers

CAS: 586-42-5
PubChem CID: 220324
DTXSID: DTXSID40277572
UNII: CKS3FFH4GM
EC Number: 629-958-3
Nikkaji: J95.013K

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 198

Experimental & physicochemical properties

LogP1.56

Physicochemical properties

Melting point: 163 · 163-171 °C
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: soluble in Methanol
pka: 1 · pK1: 3.83 (25°C)
form: Crystalline Powder
color: White to light brown
InChI: InChI=1S/C9H8O3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey: CHZPJUSFUDUEMZ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC(C(C)=O)=C1
CAS DataBase Reference: 586 · 586-42-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 280 g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313 · P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
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
HazardClass: IRRITANT
HS Code: 29183000 · 29183000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 11.1% (1 of 9) of reports.

Warning

H315 (88.9%): 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (88.9%)

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
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
Hazard statements: H335-H315-H319
Precautionary statements: P280g-P305+P351+P338-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313