1-Benzyl-3-phenylurea

HCID 280363CAS 1467-21-6

基本情報

標準SMILES: O=C(NCc1ccccc1)Nc1ccccc1
InChIKey: XXFBRXQVPJVXFB-UHFFFAOYSA-N
分子式: C14H14N2O
平均分子量: 226.27 g/mol
単同位体質量: 226.11061307

名称と識別子

優先名称: 1-Benzyl-3-phenylurea
IUPAC: 1-benzyl-3-phenylurea
英語名: Urea,N-phenyl-N'-(phenylmethyl)-
分子式: C14H14N2O
分子量: 226.27

名称と別名

1-benzyl-3-phenylureaRefChem:429891653-576-6N-benzyl-N'-phenylurea1467-21-6CHEMBL61606251-phenyl-3-benzylurea3-benzyl-1-phenylureaNSC1319571-benzyl-3-phenyl-ureaMaybridge4_002662N-benzyl-N'-phenyl urea

名称をさらに表示

N-phenyl-N'-benzylureaN-Phenyl-N′-(phenylmethyl)ureaUrea,N-phenyl-N'-(phenylmethyl)-

N-phenyl-N'-benzyl-ureaN-Benzyl-N'-phenyl-ureaSCHEMBL1385743SCHEMBL2831462SCHEMBL4797277SCHEMBL4798336SCHEMBL5852223SCHEMBL7984182

データベース識別子

CAS: 1467-21-6
PubChem CID: 280363
DTXSID: DTXSID00299674
ChEMBL: CHEMBL6160625
EC Number: 653-576-6
Nikkaji: J961.377C

物性

構造計算による物性

XLogP: 2.4
極性表面積: 41.1 Å²
水素結合供与体数: 2
水素結合受容体数: 1
回転可能結合数: 3
重原子数: 17
形式電荷: 0
複雑度: 230

物理化学的性質

融点: 169 · 169-171 °C
沸点: 366.5 · 366.5±25.0 °C(Predicted)
比重(密度): 1.178 · 1.178±0.06 g/cm3(Predicted)
酸解離定数(Pka): 12 · 12+-.0.46(Predicted)
InChI: InChI=1S/C14H14N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16,17)
InChIKey: XXFBRXQVPJVXFB-UHFFFAOYSA-N
SMILES: N(C1=CC=CC=C1)C(NCC1=CC=CC=C1)=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.