(4,4-Difluorocyclohexyl)amine

HCID 3847030CAS 458566-84-2

基本情報

標準SMILES: NC1CCC(F)(F)CC1
InChIKey: MQOFXVWAFFJFJH-UHFFFAOYSA-N
分子式: C6H11F2N
平均分子量: 135.15 g/mol
単同位体質量: 135.08595579

名称と識別子

優先名称: (4,4-Difluorocyclohexyl)amine
IUPAC: 4,4-difluorocyclohexan-1-amine
英語名: 4,4-DIFLUOROCYCLOHEXANAMINE
分子式: C6H11F2N
分子量: 135.15

名称と別名

(4,4-difluorocyclohexyl)amineRefChem:401797966-180-64,4-Difluorocyclohexanamine458566-84-24,4-difluorocyclohexan-1-amine4,4-difluoro-cyclohexylamineCYCLOHEXANAMINE, 4,4-DIFLUORO-MFCD064099844,4-DIFLUOROCYCLOHEXYLAMINE4,4-difluorocyclohexyl amineSCHEMBL359571

名称をさらに表示

4,4-Difluorocyclohexamine,4,4-difluorocyclohexan-1-amine

4, 4-Diflu4, 4-Difluoro-cyclohexylamineSCHEMBL2406454CHEMBL4527203DTXSID40397244AKOS005145883PB20163SB19900

データベース識別子

CAS: 458566-84-2
PubChem CID: 3847030
DTXSID: DTXSID40397244
ChEMBL: CHEMBL4527203
EC Number: 966-180-6

物性

構造計算による物性

XLogP: 1.2
極性表面積: 26 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: 0
重原子数: 9
形式電荷: 0
複雑度: 93.2

物理化学的性質

沸点: 141 ℃ · 141℃
比重(密度): 1.08 · 1.08
闪点: 40 ℃ · 40℃
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 9.86 · 9.86±0.70(Predicted)
InChI: InChI=1S/C6H11F2N/c7-6(8)3-1-5(9)2-4-6/h5H,1-4,9H2
InChIKey: MQOFXVWAFFJFJH-UHFFFAOYSA-N
SMILES: C1(N)CCC(F)(F)CC1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.