1-(4-Chlorophenyl)cyclohexanecarboxylic acid

HCID 100873

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Basic information

CAS: 58880-37-8
Standard SMILES: O=C(O)C1(c2ccc(Cl)cc2)CCCCC1
InChIKey: UPNXUJXIIZGXLQ-UHFFFAOYSA-N
Molecular formula: C13H15ClO2
Average molar mass: 238.71 g/mol
Monoisotopic mass: 238.0760574

Names & identifiers

Preferred name: 1-(4-Chlorophenyl)cyclohexanecarboxylic acid
IUPAC: 1-(4-chlorophenyl)cyclohexane-1-carboxylic acid
English name: 1-(4-Chlorophenyl)-1-cyclohexanecarboxylic acid
Molecular formula: C13H15ClO2
Molecular weight: 238.71

Names & synonyms

1-(4-Chlorophenyl)cyclohexanecarboxylic acid58880-37-8EINECS 261-481-2DTXSID90207586RefChem:425335DTXCID40130077261-481-21-(4-Chlorophenyl)cyclohexane-1-carboxylic acid1-(4-Chlorophenyl)-1-Cyclohexanecarboxylic AcidMFCD000193501-(4-Chlorophenyl)-1-cyclohexane-carboxylic acidCyclohexanecarboxylic acid, 1-(4-chlorophenyl)-

Show more names

TAI 746TIMTEC-BB SBB003226RARECHEM AL BO 1153LABOTEST-BB LT00455213orophenyl)cyclohexanecarboxylic acid1-(4-chlorophenyl)-1-cyclohexanecarboxylate1-(4-chlorophenyl)cyclohexane-1-carboxylate1-(4-Chorophenyl)-1-cyclohexanecarboxylic acid

SCHEMBL694700ICA88037BBL027853SBB003226AKOS0001116514-chlorophenylcyclohexanecarboxylic acidAB909024-chlorophenyl cyclohexanecarboxylic acid

Database identifiers

CAS: 58880-37-8
PubChem CID: 100873
DTXSID: DTXSID90207586
EC Number: 261-481-2
Nikkaji: J308.561I

Properties

Computed structural properties

XLogP: 4
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 251

Physicochemical properties

Melting point: 150 · 150-156 °C
Boiling point: 340.55 °C · 340.55°C (rough estimate)
Density: 1.1239 · 1.1239 (rough estimate)
refractive index: 1.538 · 1.5380 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: Powder and Granules
pka: 4.34 · 4.34±0.20(Predicted)
color: Light gray
BRN: 3297868 · 3297868
InChI: InChI=1S/C13H15ClO2/c14-11-6-4-10(5-7-11)13(12(15)16)8-2-1-3-9-13/h4-7H,1-3,8-9H2,(H,15,16)
InChIKey: UPNXUJXIIZGXLQ-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(Cl)C=C2)(C(O)=O)CCCCC1
CAS DataBase Reference: 58880 · 58880-37-8(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
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
HS Code: 29163900 · 29163900

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.