4-Chlorosalicylic acid

HCID 78782CAS 5106-98-9

기본 정보

표준 SMILES: O=C(O)c1ccc(Cl)cc1O
InChIKey: LWXFCZXRFBUOOR-UHFFFAOYSA-N
분자식: C7H5ClO3
평균 분자량: 172.56 g/mol
단동위원소 질량: 171.9927217

이름 및 식별자

우선 이름: 4-Chlorosalicylic acid
IUPAC: 4-chloro-2-hydroxybenzoic acid
영어명: 4-Chlorosalicylic acid
분자식: C7H5ClO3
분자량: 172.57

이름 및 동의어

4-Chlorosalicylic acid5106-98-94-Chloro-2-hydroxybenzoic acidBenzoic acid, 4-chloro-2-hydroxy-2-Hydroxy-4-chlorobenzoic acidSalicylic acid, 4-chloro-NSC-158167I5GI51211DTXSID00199064RefChem:98622DTXCID30121555225-829-7

이름 더 보기

4-Chlorosalicylic ac4-CSANSC 158164-ChlorosalicylicCarnitine Tararate4-CHLOROSALICYLIC ACI4-ChlorosalicylicAcid97%

4-chloro salicylic acidMFCD000024494-chloro-2-hydroxy-benzoic acidUNII-7I5GI512114-chloro-2-hydroxy benzoic acidP-CHLOROSALICYLIC ACID4-Chlorosalicylic acid, 93%CHEMBL2228307

데이터베이스 식별자

CAS: 5106-98-9
PubChem CID: 78782
DTXSID: DTXSID00199064
ChEMBL: CHEMBL2228307
UNII: 7I5GI51211
EC Number: 225-829-7
Nikkaji: J71.709F

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 57.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 160

실험 및 물리화학적 성질

Chemical ClassesIndustrial compound

물리화학적 성질

녹는점: 210 · 210-212 °C (lit.)
끓는 점: 244.67 °C · 244.67°C (rough estimate)
밀도: 1.3766 · 1.3766 (rough estimate)
굴절률: 1.458 · 1.4580 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 가루
산도 계수 (pKa): 2.71 · 2.71±0.10(Predicted)
색상: 미색부터 밝은 베이지까지
수용성: 약간 용해됨
BRN: 2209125 · 2209125
안정성: 흡습성
InChI: 1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
InChIKey: LWXFCZXRFBUOOR-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(Cl)cc1O

화학적 성질

off-white to light beige powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information4-Chlorosalicylic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (12.5%)