4-Bromo-2-cyanobenzoic acid

HCID 58484585

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1223434-16-9
標準SMILES: N#Cc1cc(Br)ccc1C(=O)O
InChIKey: NZMVUDLKRUPTEC-UHFFFAOYSA-N
分子式: C8H4BrNO2
平均分子量: 226.03 g/mol
単同位体質量: 224.94254

名称と識別子

優先名称: 4-Bromo-2-cyanobenzoic acid
IUPAC: 4-bromo-2-cyanobenzoic acid
英語名: 4-BroMo-2-cyanobenzoic Acid
分子式: C8H4BrNO2
分子量: 226.03

名称と別名

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

名称をさらに表示

AKOS024225069AS-46312SY151851CS-0102027EN300-129299F455000Z1269175126

データベース識別子

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

物性

構造計算による物性

XLogP: 2.8
極性表面積: 61.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 232

物理化学的性質

沸点: 358.8 · 358.8±32.0 °C(Predicted)
比重(密度): 1.82 · 1.82±0.1 g/cm3(Predicted)
酸解離定数(Pka): 2.91 · 2.91±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

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.