1-(4-클로로페닐)-1-시클로펜탄카르복실산

1-(4-Chlorophenyl)cyclopentanecarboxylic acid

HCID 97447CAS 80789-69-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)C1(c2ccc(Cl)cc2)CCCC1
InChIKey: QJNFJEMGWIQMJT-UHFFFAOYSA-N
분자식: C12H13ClO2
평균 분자량: 224.68 g/mol
단동위원소 질량: 224.0604073

이름 및 식별자

우선 이름: 1-(4-Chlorophenyl)cyclopentanecarboxylic acid
IUPAC: 1-(4-chlorophenyl)cyclopentane-1-carboxylic acid
현지명: 1-(4-클로로페닐)-1-시클로펜탄카르복실산
영어명: 1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid
분자식: C12H13ClO2
분자량: 224.68

이름 및 동의어

1-(4-Chlorophenyl)cyclopentanecarboxylic acid80789-69-1EINECS 279-552-1DTXSID30230636NSC 123457RefChem:74468DTXCID60153127279-552-1InChI=1/C12H13ClO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,151-(4-chlorophenyl)cyclopentane-1-carboxylic acid1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acidMFCD00001373

이름 더 보기

1-(4-클로로페닐)-1-시클로펜탄카르복실산ASISCHEM D50961AKOS BBS-00006484TIMTEC-BB SBB000649LABOTEST-BB LT004533841-(4-Chlorophenyl)-1-cyclopentanecarboxylic Acid >1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid,98%1-(4-Chlorophenyl)-1-cyclopentanecarboxylic acid 98%

Cyclopentanecarboxylic acid, 1-(4-chlorophenyl)-NSC123457AKOS000109357NSC-1234571-(4-chlorophenyl)cyclopentanecarboxylicTS-03205EN300-20611F16013

데이터베이스 식별자

CAS: 80789-69-1
PubChem CID: 97447
DTXSID: DTXSID30230636
EC Number: 279-552-1
Nikkaji: J320.311E

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 15
형식 전하: 0
복잡도: 238

물리화학적 성질

녹는점: 162 · 162-164 °C (lit.)
끓는 점: 364.6 · 364.6±35.0 °C(Predicted)
밀도: 1.169 · 1.1690 (estimate)
저장 조건: 2 · 2-8°C
용해도: 메탄올에 용해됨
산도 계수 (pKa): 4.26 · 4.26±0.20(Predicted)
물리적 상태: 결정질 분말 또는 결정
색상: 크림색에서 회색으로
InChI: InChI=1S/C12H13ClO2/c13-10-5-3-9(4-6-10)12(11(14)15)7-1-2-8-12/h3-6H,1-2,7-8H2,(H,14,15)
InChIKey: QJNFJEMGWIQMJT-UHFFFAOYSA-N
SMILES: C1(C2=CC=C(Cl)C=C2)(C(O)=O)CCCC1

화학적 성질

cream to grey crystalline powder or crystals

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.