CAS 19731-01-2 3-Cyanobenzohydrazide (HCID 21942658)

基本情報

CAS: 19731-01-2
標準SMILES: N#Cc1cccc(C(=O)NN)c1
InChIKey: KYKPMNVLZRQRHZ-UHFFFAOYSA-N
分子式: C8H7N3O
平均分子量: 161.16 g/mol
単同位体質量: 161.05891184

名称と識別子

優先名称: 3-Cyanobenzohydrazide
IUPAC: 3-cyanobenzohydrazide
英語名: Benzoic acid, 3-cyano-, hydrazide (9CI)
分子式: C8H7N3O
分子量: 161.16

名称と別名

3-cyanobenzohydrazide19731-01-2Benzoic acid, 3-cyano-, hydrazideDTXSID10620516RefChem:500637DTXCID50571270830-393-1MFCD09802347Benzoic acid, 3-cyano-, hydrazide (9CI)3-Cyano-benzoic acid hydrazide3-cyanobenzhyrazide3-cyanobenzhydrazide

名称をさらに表示

SCHEMBL1544890SCHEMBL31019130KYKPMNVLZRQRHZ-UHFFFAOYSA-NALBB-005867AKOS000150505SB861403-cyanobenzohydrazide(SALTDATA: FREE)AS-61426

データベース識別子

CAS: 19731-01-2
PubChem CID: 21942658
DTXSID: DTXSID10620516
EC Number: 830-393-1

物性

構造計算による物性

XLogP: 0.3
極性表面積: 78.9 Å²
水素結合供与体数: 2
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: 218

物理化学的性質

比重(密度): 1.28 · 1.28±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 11.63 · 11.63±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

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.