基本情報
- 標準SMILES
CCN(Cc1ccccc1)c1cccc(C)c1- InChIKey
VIACAIAQHPLINF-UHFFFAOYSA-N- 分子式
- C16H19N
- 平均分子量
- 225.33 g/mol
- 単同位体質量
- 225.15174961
名称と識別子
- 優先名称
- N-Benzyl-N-ethyl-m-toluidine
- IUPAC
- N-benzyl-N-ethyl-3-methylaniline
- 現地名
- N-エチル-N-ベンジル-m-トルイジン
- 英語名
- Ethylbenzyltoluidine
- 分子式
- C16H19N
- 分子量
- 225.33
名称と別名
名称をさらに表示
データベース識別子
- CAS
119-94-8- PubChem CID
- 67076
- DTXSID
DTXSID3059501- UNII
- LK3LC8CT3L
- EC Number
- 204-359-6
- Nikkaji
- J29.592B
物性
構造計算による物性
- XLogP
- 4.3
- 極性表面積
- 3.2 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 4
- 重原子数
- 17
- 形式電荷
- 0
- 複雑度
- 208
実験および物理化学的性質
物理化学的性質
- 沸点
- 161 · 161-162 °C(lit.)
- 比重(密度)
- 0.77 g/mL · 0.770 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.5870(lit.)
- 闪点
- 171 °F · 171 °F
- 貯蔵温度
- 2 · 2-8°C
- 外見
- 液体
- 酸解離定数(Pka)
- 5.4 · 5.40±0.50(Predicted)
- InChI
- InChI=1S/C16H19N/c1-3-17(13-15-9-5-4-6-10-15)16-11-7-8-14(2)12-16/h4-12H,3,13H2,1-2H3
- InChIKey
- VIACAIAQHPLINF-UHFFFAOYSA-N
- SMILES
- C1(CN(CC)C2=CC=CC(C)=C2)=CC=CC=C1
- CAS データベース
- 119 · 119-94-8(CAS DataBase Reference)
- NISTの化学物質情報
- Benzenemethanamine, n-ethyl-n-(3-methylphenyl)-(119-94-8)
- EPAの化学物質情報
- N-Benzyl-N-ethyl-m-toluidine (119-94-8)
安全と法規制
GHS分類
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral];H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal];H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, 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.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
危険有害性情報
Regulatory Information
Chemical: Benzenemethanamine, N-ethyl-N-(3-methylphenyl)-
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
法規制情報
Regulatory Information
Chemical: Benzenemethanamine, N-ethyl-N-(3-methylphenyl)-
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- ridadr
- UN 3460 6.1/PG III (N-ETHYLBENZYLTOLUIDINES, SOLID)
- risk_code
- 23/24/25
- hazard_code
- T
- safety_code
- 23-26-36/37/39-45
- hazard_class
- 6.1
化学と産業
用途と製造
応用分野
用途有機合成原料。
上流・下流製品情報
下流製品
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