4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid

HCID 2735792CAS 1346600-43-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)C1CCC(c2ccc(Cl)cc2)CC1
InChIKey: NXXDIEYTMQYWJU-UHFFFAOYSA-N
분자식: C13H15ClO2
평균 분자량: 238.71 g/mol
단동위원소 질량: 238.0760574

개요

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이름 및 식별자

우선 이름: 4-(4-Chlorophenyl)cyclohexane-1-carboxylic acid
IUPAC: 4-(4-chlorophenyl)cyclohexane-1-carboxylic acid
영어명: 4-(4-Chlorophenyl)cyclohexanecarboxylic acid
분자식: C13H15ClO2
분자량: 238.71

이름 및 동의어

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

이름 더 보기

(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

데이터베이스 식별자

CAS: 1346600-43-8、49708-81-8、95233-37-7
PubChem CID: 2735792
DTXSID: DTXSID201370757
UNII: 925WLS25HD、H7K9WUV7GP
EC Number: 406-380-8、827-166-4
Nikkaji: J561.855J

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 16
형식 전하: 0
복잡도: 238

물리화학적 성질

녹는점: 252 · 252-254 °C
끓는 점: 387.1 · 387.1±42.0 °C(Predicted)
밀도: 1.225 · 1.225±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨,초음파 처리), DMSO (약간 용해됨), 메탄올(약간 용해됨,초음파 처리)
산도 계수 (pKa): 4.8 · 4.80±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 황백색까지
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

화학적 성질

off-white powder

안전 및 규제

GHS 분류

GHS Classification · 6건

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]

유해성 정보

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

Hazard Classes and Categories · 2건

STOT RE 2 (100%)

Skin Irrit. 2 (50%)

안전 데이터

HS 번호: 2925290090

화학 및 산업

응용 분야

용도trans-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.