CAS 20651-71-2 4-Butylbenzoic acid (HCID 88631)

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Basic information

CAS: 20651-71-2
Standard SMILES: CCCCc1ccc(C(=O)O)cc1
InChIKey: JFKUBRAOUZEZSL-UHFFFAOYSA-N
Molecular formula: C11H14O2
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.09937969

Names & identifiers

Preferred name: 4-Butylbenzoic acid
IUPAC: 4-butylbenzoic acid
English name: 4-Butylbenzoic acid
Molecular formula: C11H14O2
Molecular weight: 178.23

Names & synonyms

4-Butylbenzoic acidBenzoic acid, 4-butyl-p-n-Butylbenzoic acidp-Butylbenzoic acidEINECS 243-940-9DTXSID8066638RefChem:98250DTXCID3036361243-940-9JFKUBRAOUZEZSL-UHFFFAOYSA-N20651-71-24-n-Butylbenzoic acid

Show more names

4BA4-butylbenzoate4-butyl-benzoicaciRARECHEM AL BO 0542Butyl benzoic acid on

4-Butyl-benzoic acidMFCD0000257125651-71-2p-n-butyl benzoic acidSCHEMBL181230STL197591AKOS000200682NCGC00339428-01

Database identifiers

CAS: 20651-71-2
PubChem CID: 88631
DTXSID: DTXSID8066638
ChEMBL: CHEMBL116157
UNII: 7QP4538G5R
EC Number: 243-940-9
Nikkaji: J150.373A

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 157

Experimental & physicochemical properties

LogP3.7

Physicochemical properties

Melting point: 100 · 100-113 °C (lit.)
Boiling point: 304.71 °C · 304.71°C (estimate)
Density: 1.0435 · 1.0435 (estimate)
refractive index: 1.5201 · 1.5201 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Solid
pka: 4.36 · 4.36±0.10(Predicted)
color: White to Off-White
Water Solubility: 148.2 mg/L · 148.2mg/L(temperature not stated)
BRN: 2044046 · 2044046
InChI: 1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)
InChIKey: JFKUBRAOUZEZSL-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 14.3% (1 of 7) of reports.

Warning

H302 (71.4%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (71.4%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29163990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 22-24/25-37/39-26
Storage Class: 13 - Non Combustible Solids
Hazard statements: H302-H335-H315-H319-H402
Precautionary statements: P264-P273-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P261-P280a-P304+P340-P305+P351+P338-P405-P501a