4-Cyclohexylbenzoic acid

HCID 88337

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Basic information

CAS: 20029-52-1
Standard SMILES: O=C(O)c1ccc(C2CCCCC2)cc1
InChIKey: QCIWHVKGVVQHIY-UHFFFAOYSA-N
Molecular formula: C13H16O2
Average molar mass: 204.26 g/mol
Monoisotopic mass: 204.11502975

Names & identifiers

Preferred name: 4-Cyclohexylbenzoic acid
IUPAC: 4-cyclohexylbenzoic acid
English name: 4-Cyclohexylbenzoic acid
Molecular formula: C13H16O2
Molecular weight: 204.26

Names & synonyms

4-Cyclohexylbenzoic acid20029-52-1Benzoic acid, 4-cyclohexyl-p-cyclohexylbenzoic acidROT0W051KUEINECS 243-472-5UNII-ROT0W051KUNSC-126462DTXSID00173849NSC 1264624-CYCLOHEXYLPHENYLCARBOXYLIC ACIDRefChem:98670

Show more names

4-cyclohexylbenzoateCyclohexybenzoicacidCyclohexyl benzoic acid4-Cyclohexylbenzoic Acid >(4-Carboxyphenyl)cyclohexane4-CYCLOHEXYLBENZOIC ACID 98+%

DTXCID6096340QCIWHVKGVVQHIY-UHFFFAOYSA-N4-Cyclohexyl-benzoic acidMFCD000394594cyclohexylbenzoic acidSTK020874EN300-11611AE-641/01665049

Database identifiers

CAS: 20029-52-1
PubChem CID: 88337
DTXSID: DTXSID00173849
ChEMBL: CHEMBL3593500
UNII: ROT0W051KU
EC Number: 243-472-5
Nikkaji: J280.424G

Properties

Computed structural properties

XLogP: 4.1
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 211

Physicochemical properties

Melting point: 200 °C · 200°C
Boiling point: 351.1 · 351.1±21.0 °C(Predicted)
Density: 1.115 · 1.115±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 4.35 · 4.35±0.10(Predicted)
color: White to Almost white
BRN: 1966671 · 1966671
CAS DataBase Reference: 20029 · 20029-52-1(CAS DataBase Reference)
FDA UNII: 0 W051KU · ROT0W051KU
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Risk Statements: 36 · 36/37/38-52/53
Safety Statements: 26 · 26-36/37/39-61-37
HS Code: 29163990 · 29163990

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 6 reports by companies from 3 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

hs_code: 29163990
risk_code: 36/37/38-52/53
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 26-36/37/39-61-37
Hazard statements: H335-H315-H319
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313