4-브로모-2-시아노벤조산

4-Bromo-2-cyanobenzoic acid

HCID 58484585

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1223434-16-9
표준 SMILES: N#Cc1cc(Br)ccc1C(=O)O
InChIKey: NZMVUDLKRUPTEC-UHFFFAOYSA-N
분자식: C8H4BrNO2
평균 분자량: 226.03 g/mol
단동위원소 질량: 224.94254

이름 및 식별자

우선 이름: 4-Bromo-2-cyanobenzoic acid
IUPAC: 4-bromo-2-cyanobenzoic acid
현지명: 4-브로모-2-시아노벤조산
영어명: 4-BroMo-2-cyanobenzoic Acid
분자식: C8H4BrNO2
분자량: 226.03

이름 및 동의어

4-Bromo-2-cyanobenzoic acid1223434-16-9RefChem:98067830-078-9Benzoic acid, 4-bromo-2-cyano-MFCD183907384-bromo-2-cyano-benzoic acid4-Bromo-2-cyanobenzoicacidSCHEMBL257347NZMVUDLKRUPTEC-UHFFFAOYSA-NDTXSID301310473CL9368

이름 더 보기

4-브로모-2-시아노벤조산

AKOS024225069AS-46312SY151851CS-0102027EN300-129299F455000Z1269175126

데이터베이스 식별자

CAS: 1223434-16-9
PubChem CID: 58484585
DTXSID: DTXSID301310473
EC Number: 830-078-9

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 61.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 232

물리화학적 성질

끓는 점: 358.8 · 358.8±32.0 °C(Predicted)
밀도: 1.82 · 1.82±0.1 g/cm3(Predicted)
산도 계수 (pKa): 2.91 · 2.91±0.10(Predicted)

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 2 reports by companies from 2 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.