2-苯甲酰基吡咯

Phenyl(1H-pyrrol-2-YL)methanone

HCID 24370CAS 7697-46-3

子结构检索查找相似结构

基本信息

标准SMILES: O=C(c1ccccc1)c1ccc[nH]1
InChIKey: NFGGQMYSOLVBLF-UHFFFAOYSA-N
分子式: C11H9NO
平均分子量: 171.19 g/mol
单同位素质量: 171.06841391

名称与标识

首选名称: Phenyl(1H-pyrrol-2-YL)methanone
IUPAC: phenyl(1H-pyrrol-2-yl)methanone
中文名: 2-苯甲酰基吡咯
英文名: 2-Benzoylpyrrole
分子式: C11H9NO
分子量: 171.2

名称与别名

phenyl(1H-pyrrol-2-yl)methanoneRefChem:861651664-147-82-Benzoylpyrrole7697-46-32-Benzoyl-1H-pyrroleMethanone,phenyl-1H-pyrrol-2-yl-Methanone, phenyl-1H-pyrrol-2-yl-KETONE, PHENYL PYRROL-2-YLPhenyl-1H-pyrrol-2-ylmethanonePyrrol-2-yl Phenyl KetoneMFCD00094048

展开更多名称

酮咯酸04酮咯酸杂质36酮咯酸杂质62酮咯酸杂质462-苯甲酰吡咯2-苯甲酰基吡咯苯基(1H-吡咯-2-基)甲酮2-BenzoylpyrrolineAT-15388Ketorolac Impurity 622-BENZOYLPYRROLE/7697-46-3Phenyl(1H-pyrrol-2-yl) ketone(1H-Pyrrole-2-yl)phenyl ketone

NSC75585MLS002693952CHEMBL2136039NSC-75585Pyrrol-2-ylphenyl ketonePhenyl pyrrol-2-yl ketoneNSC 75585BRN 0120606

数据库标识

CAS: 7697-46-3
PubChem CID: 24370
DTXSID: DTXSID80227753
ChEMBL: CHEMBL2136039
UNII: 8WB7U6L8VA
EC Number: 664-147-8
Nikkaji: J62.537J

性质

结构计算性质

XLogP: 2.6
极性表面积: 32.9 Å²
氢键供体: 1
氢键受体: 1
可旋转键: 2
重原子: 13
形式电荷: 0
复杂度: 185

物理化学性质

熔点: 75 · 75-77°C
沸点: 305 °C · 305°C(lit.)
密度: 1.1242 · 1.1242 (rough estimate)
折射率: 1.49 · 1.4900 (estimate)
储存条件: Refrigerator
溶解度: Chloroform (Slightly), Methanol (Very Slightly)
酸度系数(pKa): 15.25 · 15.25±0.50(Predicted)
形态: Solid
颜色: Dark Brown to Very Dark Brown
最大波长(λmax): 301 nm · 301nm(EtOH(95vol%))(lit.)
InChI: InChI=1S/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H
InChIKey: NFGGQMYSOLVBLF-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(C1=CC=CN1)=O
NIST化学物质信息: -2 · Ketone, phenyl pyrrol-2-yl(7697-46-3)

安全与法规

GHS分类

GHS Classification · 4 条

Warning

H302 (97.4%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.