1-Phenylcyclohexane-1-carboxylic acid

HCID 70817

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Basic information

CAS: 1135-67-7
Standard SMILES: O=C(O)C1(c2ccccc2)CCCCC1
InChIKey: QXXHHHWXFHPNOS-UHFFFAOYSA-N
Molecular formula: C13H16O2
Average molar mass: 204.26 g/mol
Monoisotopic mass: 204.11502975

Names & identifiers

Preferred name: 1-Phenylcyclohexane-1-carboxylic acid
IUPAC: 1-phenylcyclohexane-1-carboxylic acid
English name: 1-Phenyl-1-cyclohexanecarboxylic acid
Molecular formula: C13H16O2
Molecular weight: 204.26

Names & synonyms

1-Phenylcyclohexane-1-carboxylic acidEINECS 214-495-8QXXHHHWXFHPNOS-UHFFFAOYSA-DTXSID50150428NSC 401913RefChem:435690DTXCID7072919214-495-8InChI=1/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)1-Phenylcyclohexanecarboxylic acid1135-67-71-PHENYL-1-CYCLOHEXANECARBOXYLIC ACID

Show more names

RARECHEM AL BO 1130TIMTEC-BB SBB0054541-phenyl-1-cyclohexanecarboxylate1-Phenyl-1-cyclohexanecarboxylicAcid>1-PHENYL-1-CYCLOHEXANECARBOXYLIC ACID 95%1-Phenyl-1-cyclohexanecarboxylic acid,95%

Cyclohexanecarboxylic acid, 1-phenyl-MFCD000371521-phenyl-cyclohexanecarboxylic acidSCHEMBL66387SCHEMBL3539518SCHEMBL3539524ALBB-0357151-Phenylcyclohexanecarboxylic acid #

Database identifiers

CAS: 1135-67-7
PubChem CID: 70817
DTXSID: DTXSID50150428
EC Number: 214-495-8
Nikkaji: J1.761B

Properties

Computed structural properties

XLogP: 3.4
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: 223

Physicochemical properties

Melting point: 119 · 119-124 °C
Boiling point: 302.76 °C · 302.76°C (rough estimate)
Density: 1.0404 · 1.0404 (rough estimate)
refractive index: 1.518 · 1.5180 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
pka: 4.45 · 4.45±0.20(Predicted)
form: Powder
color: Beige to brown
InChI: InChI=1S/C13H16O2/c14-12(15)13(9-5-2-6-10-13)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2,(H,14,15)
InChIKey: QXXHHHWXFHPNOS-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)(C(O)=O)CCCCC1
CAS DataBase Reference: 1135 · 1135-67-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Safety Statements: 24 · 24/25
HS Code: 29163900 · 29163900

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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.