3,4-ジメチルベンゼンメタンアミン

Benzenemethanamine, 3,4-dimethyl-

HCID 66888CAS 102-48-7

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1ccc(CN)cc1C
InChIKey: PXNRCZQMDSDSHJ-UHFFFAOYSA-N
分子式: C9H13N
平均分子量: 135.21 g/mol
単同位体質量: 135.10479942

名称と識別子

優先名称: Benzenemethanamine, 3,4-dimethyl-
IUPAC: (3,4-dimethylphenyl)methanamine
現地名: 3,4-ジメチルベンゼンメタンアミン
英語名: 3,4-Dimethylbenzylamine
分子式: C9H13N
分子量: 135.21

名称と別名

3,4-Dimethylbenzylamine102-48-7Benzenemethanamine, 3,4-dimethyl-EINECS 203-034-6DTXSID4059253RefChem:563262DTXCID7032682203-034-6(3,4-Dimethylphenyl)methanamineBenzylamine, 3,4-dimethyl-MFCD000255771-(3,4-dimethylphenyl)methanamine

名称をさらに表示

3,4-ジメチルベンゼンメタンアミン3,4-ジメチルベンジルアミン3,4-ジメチルベンジルアミン HYDROCHLORIDERARECHEM AL BW 03533,4-Dimethylbenzylam3,4-Dimethylbenzylamin3,4-Dimethylbenzylamine >3,4-DIMETHYLBENZYLAMINE HCL3,4-dimethyl-benzenemethanamin3,4-dimethyl-Benzenemethanamine

3,4-Dimethylbenzenemethanamine3,4-dimethylbenzyl amine(3,4-dimethylphenyl)methylamine3,4-dimethyl-benzylamineSCHEMBL39710SCHEMBL6284788SCHEMBL28922773SCHEMBL29406921

データベース識別子

CAS: 102-48-7
PubChem CID: 66888
DTXSID: DTXSID4059253
EC Number: 203-034-6
Nikkaji: J182.157A

物性

構造計算による物性

XLogP: 1.5
極性表面積: 26 Å²
水素結合供与体数: 1
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 101

物理化学的性質

沸点: 93 °C · 93 °C
比重(密度): 0.95 · 0.95
屈折率: 1.535 to · 1.5350 to 1.5390
貯蔵温度: 2 · 2-8°C
外見: clear liquid
酸解離定数(Pka): 9.28 · 9.28±0.10(Predicted)
色: Light orange to Yellow to Green
比重: 0.95 · 0.95
InChI: 1S/C9H13N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,6,10H2,1-2H3
InChIKey: PXNRCZQMDSDSHJ-UHFFFAOYSA-N
SMILES: Cc1ccc(CN)cc1C
CAS データベース: 102 · 102-48-7(CAS DataBase Reference)
NISTの化学物質情報: 3 · Benzenemethanamine, 3,4-dimethyl-(102-48-7)
EPAの化学物質情報: 3 · Benzenemethanamine, 3,4-dimethyl- (102-48-7)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H314 (71.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.