2-브로모-4-클로로벤조산

2-Bromo-4-chlorobenzoic acid

HCID 33126CAS 936-08-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)c1ccc(Cl)cc1Br
InChIKey: USMQLFCVCDEXAK-UHFFFAOYSA-N
분자식: C7H4BrClO2
평균 분자량: 235.46 g/mol
단동위원소 질량: 233.90832

이름 및 식별자

우선 이름: 2-Bromo-4-chlorobenzoic acid
IUPAC: 2-bromo-4-chlorobenzoic acid
현지명: 2-브로모-4-클로로벤조산
영어명: 2-Bromo-4-chlorobenzoic acid
분자식: C7H4BrClO2
분자량: 235.46

이름 및 동의어

2-Bromo-4-chlorobenzoic acid936-08-3DTXSID00275019RefChem:466499DTXCID20226467627-328-22-bromo-4-chloro-benzoic AcidMFCD00672930SCHEMBL3951892-Bromo-4-chlorobenzoic acid, 97%AKOS005215803CS-W002662

이름 더 보기

2-브로모-4-클로로벤조산2-BroMo-4-chlorobenzDapagliflozin Impurity 512-Bromo-4-chlorobenzoicaciDapagliflozin Impurity 1592-BroM-4-chlorobenzoic acid2-Bromo-4-chlorobenzoic Acid >2-Bromo-4-chlorobenzoic acid (ACI)

PB48319SY016936Z12691654492-bromo-4-chlorobenzoic acid/4-bromo-2-chlorobenzoic acid2-Bromo-4-chlorobenzoicacidBenzoic acid, 2-bromo-4-chloro-4-bromo-2-chlorobenzoic acid/2-bromo-4-chlorobenzoic acid4-chloro-2-bromobenzoic acid

데이터베이스 식별자

CAS: 936-08-3
PubChem CID: 33126
DTXSID: DTXSID00275019
EC Number: 627-328-2
Nikkaji: J2.316.321G

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 163

물리화학적 성질

녹는점: 157 · 157-161 °C
끓는 점: 326.5 · 326.5±27.0 °C(Predicted)
밀도: 1.809 · 1.809±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 2.62 · 2.62±0.10(Predicted)
물리적 상태: 고체
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C7H4BrClO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
InChIKey: USMQLFCVCDEXAK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(Cl)C=C1Br

화학적 성질

off-white powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H301 (93.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (91.1%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (93.3%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)；Aquatic Acute 1 (91.1%)

안전 데이터

wgk: 3
ridadr: UN 2928
HS 번호: 2916399090
risk_code: 36/37/38-50-34-22
hazard_code: Xi,N,C,Xn
safety_code: 26-36/37/39-61-45
포장분류: Ⅲ
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects