4-クロロ-3-(トリフルオロメチル)ベンジルアミン

Benzenemethanamine, 4-chloro-3-(trifluoromethyl)-

HCID 485440

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 62039-92-3
標準SMILES: NCc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: SRHQOQMNBVOXCF-UHFFFAOYSA-N
分子式: C8H7ClF3N
平均分子量: 209.59 g/mol
単同位体質量: 209.02191156

名称と識別子

優先名称: Benzenemethanamine, 4-chloro-3-(trifluoromethyl)-
IUPAC: [4-chloro-3-(trifluoromethyl)phenyl]methanamine
現地名: 4-クロロ-3-(トリフルオロメチル)ベンジルアミン
英語名: 4-Chloro-3-(trifluoromethyl)benzylamine
分子式: C8H7ClF3N
分子量: 209.6

名称と別名

62039-92-34-Chloro-3-(trifluoromethyl)benzylamineBenzenemethanamine, 4-chloro-3-(trifluoromethyl)-DTXSID70211101RefChem:563288DTXCID30133592623-553-5(4-Chloro-3-(trifluoromethyl)phenyl)methanamine[4-chloro-3-(trifluoromethyl)phenyl]methanamine4-chloro-3-(trifluoromethyl)benzyl amineMFCD001901241-[4-chloro-3-(trifluoromethyl)phenyl]methanamine

名称をさらに表示

4-クロロ-3-(トリフルオロメチル)ベンジルアミンRARECHEM AL BW 07914-Chloro-3-(trifluoromethyl)benzylamine98%4-Chloro-3-(trifluoromethyl)benzylamine 98%1-[4-Chloro-3-(trifluoromethyl)phenyl]methan4-Chloro-3-(trifluoromethyl)benzylamine, 97+%4-Chloro-3-(trifluoromethyl)-benzenemethanamineBenzenemethanamine,4-chloro-3-(trifluoromethyl)

EN300-3103593-trifluoromethyl-4-chlorobenzyl amine[4-chloro-3-(trifluoromethyl)phenyl]methylamineSCHEMBL39753SCHEMBL42322CHEMBL1178097BDBM6261364-chloro-3-trifluoromethylbenzylamine

データベース識別子

CAS: 62039-92-3
PubChem CID: 485440
DTXSID: DTXSID70211101
ChEMBL: CHEMBL1178097
EC Number: 623-553-5

物性

構造計算による物性

XLogP: 2.3
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 171

物理化学的性質

沸点: 100 · 100-104°C 12mm
比重(密度): 1.379 g/mL · 1.379 g/mL at 25 °C
屈折率: 20 · n 20/D 1.495
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
外見: liquid
酸解離定数(Pka): 8.48 · 8.48±0.10(Predicted)
色: Colourless
BRN: 2970538 · 2970538
InChI: 1S/C8H7ClF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H,4,13H2
InChIKey: SRHQOQMNBVOXCF-UHFFFAOYSA-N
SMILES: NCc1ccc(Cl)c(c1)C(F)(F)F
CAS データベース: 62039 · 62039-92-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (86.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P272, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 3 (86.7%)

安全データ

wgk: 3
ridadr: UN 2810 6.1/PG 3
hs_code: 2921490090
risk_code: 25-36/38-43
hazard_code: T,C
hazard_note: Corrosive
safety_code: 26-36/37/39-45
hazard_class: 8
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1
ストレージクラス: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects