CAS 1346600-43-8 4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid (HCID 2735792)

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Basic information

CAS: 1346600-43-8
Standard SMILES: O=C(O)C1CCC(c2ccc(Cl)cc2)CC1
InChIKey: NXXDIEYTMQYWJU-UHFFFAOYSA-N
Molecular formula: C13H15ClO2
Average molar mass: 238.71 g/mol
Monoisotopic mass: 238.0760574

Overview

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Names & identifiers

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

Names & synonyms

4-(4-Chlorophenyl)cyclohexanecarboxylic acid4-(4-chlorophenyl)cyclohexane-1-carboxylic AcidRefChem:514104827-166-449708-81-895233-37-7trans-4-(4-Chlorophenyl)cyclohexanecarboxylic acid1346600-43-8cis-4-(4-Chlorophenyl)cyclohexanecarboxylic AcidCyclohexanecarboxylic acid, 4-(4-chlorophenyl)-, trans-Cyclohexanecarboxylic acid, 4-(4-chlorophenyl)-(E)-4-(4-chlorophenyl)cyclohexanecarboxylic acid

Show more names

(1r,4r)-4-(4-Chlorophenyl)cyclohexanecarboxylic acidAtovaquone Impurity 8Atovaquone Impurity 2Atovaquone Impurity 194-(4-Chlorophenyl)cyclohexanecarboxylic4-(4-CHLOROPHENYL)CYCLOHENXANECARBOXYLICACIDTRANS-4-(4-CHLOROPHENYL)CYCLOHEXANECARBOXYLIC4-(CHLOROPHENYL) CYCLOHEXANE-1-CARBOXYLIC ACID

MFCD00665919MFCD06797626trans-4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid(1r,4r)-4-(4-chlorophenyl)cyclohexane-1-carboxylic acidtrans-4-(p-Chlorophenyl)cyclohexanecarboxylic acidtrans-?4-?(4-?Chlorophenyl)?cyclohexanecarboxyli?c Acid4-(4-CHLOROPHENYL)CYCLOHEXANE CARBOXYLIC ACIDH7K9WUV7GP

Properties

Computed structural properties

XLogP: 3.7
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: 238

Physicochemical properties

Melting point: 252 · 252-254 °C
Boiling point: 387.1 · 387.1±42.0 °C(Predicted)
Density: 1.225 · 1.225±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly, Sonicated), DMSO (Slightly), Methanol (Slightly, Sonicated)
pka: 4.8 · 4.80±0.10(Predicted)
form: Solid
color: White to Off-White
InChI: InChI=1S/C13H15ClO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h5-9,11H,1-4H2,(H,15,16)/t9-,11-
InChIKey: NXXDIEYTMQYWJU-HOMQSWHASA-N
SMILES: [C@@H]1(C(O)=O)CC[C@@H](C2=CC=C(Cl)C=C2)CC1
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 & regulation

GHS classification

GHS Classification · 6 items

Danger

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H373 (100%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 19-04-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/12674

Hazard Classes and Categories · 2 items

STOT RE 2 (100%)

Skin Irrit. 2 (50%)

Safety data

hs_code: 2925290090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Applications

Usestrans-4-(4-Chlorophenyl)cyclohexanecarboxylic Acid is an impurity of Atovaquone (A793500), which is a hydroxynaphthoquinone derivative that inhibits mitochondrial electron transport and possess antipneumocystic activity.