Benzoic acid, 4-(acetyloxy)- (HCID 16865)

Overview

4-acetoxy benzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is a member of phenyl acetates and a member of benzoic acids.

Names & identifiers

Preferred name: Benzoic acid, 4-(acetyloxy)-
IUPAC: 4-acetyloxybenzoic acid
English name: 4-Acetoxybenzoic acid
Molecular formula: C9H8O4
Molecular weight: 180.16

Names & synonyms

4-ACETOXYBENZOIC ACID2345-34-8Benzoic acid, 4-(acetyloxy)-p-Acetoxybenzoic acidp-Acetyloxybenzoic acidp-Carboxyphenyl acetateBenzoic acid, p-hydroxy-, acetateAI3-20213NSC 11340EINECS 219-066-9RefChem:565908219-066-9

Show more names

LR-674-acetyloxybenzoateRARECHEM AL BE 00824-Acetoxybenzoic aci4-Acetate-benzoic acid

4-(Acetyloxy)benzoic acid4-Carboxyphenyl acetate4-Acetoxy benzoic acidp-Hydroxybenzoic acid acetate4-acetyloxybenzoic acid4-AcetoxybenzoicacidMFCD000025404-Acetoxy-benzoic acid

Database identifiers

CAS: 2345-34-8
PubChem CID: 16865
DTXSID: DTXSID1062334
ChEMBL: CHEMBL131987
ChEBI: CHEBI:86560
UNII: 5L73XP7H9J
EC Number: 219-066-9
Nikkaji: J120.950G

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 204

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 190 · 190-194 °C (lit.)
Boiling point: 272.96 °C · 272.96°C (rough estimate)
Density: 1.2933 · 1.2933 (rough estimate)
refractive index: 1.45 · 1.4500 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: almost transparency in Methanol
form: powder to crystal
pka: 1 · pK1: 4.38 (25°C)
color: White to Almost white
BRN: 1871997 · 1871997
InChI: 1S/C9H8O4/c1-6(10)13-8-4-2-7(3-5-8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey: GDBUZIKSJGRBJP-UHFFFAOYSA-N
SMILES: CC(=O)Oc1ccc(cc1)C(O)=O
CAS DataBase Reference: 2345 · 2345-34-8(CAS DataBase Reference)
FDA UNII: 5 L73XP7H9J · 5L73XP7H9J
NIST Chemistry Reference: 4 · Benzoic acid, 4-(acetyloxy)-(2345-34-8)
EPA Substance Registry System: 4 · Benzoic acid, 4-(acetyloxy)- (2345-34-8)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzoic acid, 4-(acetyloxy)-

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
tsca: TSCA listed
hs_code: 29189900
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 4-(acetyloxy)-: ACTIVE

Applications

Uses4-Acetoxybenzoic acid has been used in the preparation of poly(4-hydroxybenzoate).

General DescriptionKinetics of the bulk polymerization of 4-acetoxybenzoic acid has been investigated. Mono and submono layers of 4-acetoxybenzoic acid chemisorbed on oxidized aluminum has been studied by IR-absorption spectroscopy.

Upstream & downstream products

Upstream raw materials

P-TOLYL ACETATE p-Cresol

Downstream products

thermotropic liquid crystalline polymer 4-hydroxy-N-(2-methylphenyl)benzamide 4-Oxiranylmethoxy-benzoic acid

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Additional notes

DefinitionChEBI: 4-acetoxy benzoic acid is a member of the class of benzoic acids that is benzoic acid substituted by an acetoxy group at position 4. It is a member of benzoic acids and a member of phenyl acetates.