4-Vinylbenzoic acid

HCID 14098

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1075-49-6
Standard SMILES: C=Cc1ccc(C(=O)O)cc1
InChIKey: IRQWEODKXLDORP-UHFFFAOYSA-N
Molecular formula: C9H8O2
Average molar mass: 148.16 g/mol
Monoisotopic mass: 148.0524295

Overview

structure given in first source

Names & identifiers

Preferred name: 4-Vinylbenzoic acid
IUPAC: 4-ethenylbenzoic acid
English name: 4-Vinylbenzoic acid
Molecular formula: C9H8O2
Molecular weight: 148.16

Names & synonyms

4-Vinylbenzoic acid1075-49-6p-Vinylbenzoic acidTBU4QT9N3KDTXSID70148069NSC-176003RefChem:858261DTXCID6070560214-053-44-ETHENYLBENZOIC ACID4-CarboxystyreneBenzoic acid, 4-ethenyl-

Show more names

VINYLBENZOIC ACIDp-Carboxystyrene4-VINYLBENZOIC ACID 98%p-Vinylbenzoicacid(PVBA)NSC 1760034-ethenylbenzoateTIMTEC-BB SBB006579RARECHEM AL BO 0691

MFCD000025694-VinYl-Benzoic AcidStyrene-4-carboxylic acidpara-vinyl benzoic acid4-Ethenyl-benzoic acidPS-5895SY01129028391-39-1

Database identifiers

CAS: 1075-49-6
PubChem CID: 14098
DTXSID: DTXSID70148069
UNII: TBU4QT9N3K
EC Number: 214-053-4
Nikkaji: J209.075I

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 155

Experimental & physicochemical properties

LogP2.18

Physicochemical properties

Melting point: 142 · 142-144 °C (lit.)
Boiling point: 228.74 °C · 228.74°C (rough estimate)
Density: 1.3 · 1.30
refractive index: 1.529 · 1.5290 (estimate)
storage temp.: 20 °C · Store at <= 20°C.
solubility: Soluble in dichloromethane and methanol
pka: 4.24 · 4.24±0.10(Predicted)
form: Powder
color: Almost white to beige
Sensitive: Light Sensitive
BRN: 2041130 · 2041130
Stability: Store in a Cool Dry Area.
InChI: 1S/C9H8O2/c1-2-7-3-5-8(6-4-7)9(10)11/h2-6H,1H2,(H,10,11)
InChIKey: IRQWEODKXLDORP-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(C=C)cc1
CAS DataBase Reference: 1075 · 1075-49-6(CAS DataBase Reference)
FDA UNII: 4 QT9N3K · TBU4QT9N3K
NIST Chemistry Reference: 4 · 4-Vinylbenzoic acid(1075-49-6)
UNSPSC Code: 12352106 · 12352106
NACRES: 23 · NA.23
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
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
F: 10 · 10
Hazard Note: Irritant
HazardClass: IRRITANT, KEEP COLD
HS Code: 29161900 · 29161900
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 53 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

F: 10
PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29161900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36-37/39
hazard_class: IRRITANT, KEEP COLD
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

Applications

UsesIt is used as a metabolite of 1,4-diethenylbenzene. It is also an important raw material and intermediate used in Organic Synthesis, Pharmaceuticals, Agrochemicals.