CAS 58880-37-8 1-(4-Chlorophenyl)cyclohexanecarboxylic acid (HCID 100873)

기본 정보

CAS: 58880-37-8
표준 SMILES: O=C(O)C1(c2ccc(Cl)cc2)CCCCC1
InChIKey: UPNXUJXIIZGXLQ-UHFFFAOYSA-N
분자식: C13H15ClO2
평균 분자량: 238.71 g/mol
단동위원소 질량: 238.0760574

이름 및 식별자

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

이름 및 동의어

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)-

이름 더 보기

1-(4-클로로페닐)-1-시클로헥산카르복실산TAI 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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 4
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: 251

물리화학적 성질

녹는점: 150 · 150-156 °C
끓는 점: 340.55 °C · 340.55°C (rough estimate)
밀도: 1.1239 · 1.1239 (rough estimate)
굴절률: 1.538 · 1.5380 (estimate)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 분말 및 과립
산도 계수 (pKa): 4.34 · 4.34±0.20(Predicted)
색상: 라이트 그레이
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

화학적 성질

LIGHT GREY POWDER AND GRANULES

안전 및 규제

GHS 분류

GHS Classification · 4건

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.