基本情報
- 標準SMILES
Cc1c(N)cc([N+](=O)[O-])cc1[N+](=O)[O-]- InChIKey
IEEJAAUSLQCGJH-UHFFFAOYSA-N- 分子式
- C7H7N3O4
- 平均分子量
- 197.15 g/mol
- 単同位体質量
- 197.04365571
名称と識別子
- 優先名称
- 2-Amino-4,6-Dinitrotoluene
- IUPAC
- 2-methyl-3,5-dinitroaniline
- 現地名
- 3,5-ジニトロ-6-メチルアニリン
- 英語名
- 2-Amino-4,6-dinitrotoluene
- 分子式
- C7H7N3O4
- 分子量
- 197.15
名称と別名
名称をさらに表示
データベース識別子
- CAS
35572-78-2- PubChem CID
- 37182
- DTXSID
DTXSID6044068- ChEBI
CHEBI:19452- UNII
- 189OOM840S
- EC Number
- 690-132-0
- Nikkaji
- J48.076B
物性
構造計算による物性
- XLogP
- 1.1
- 極性表面積
- 118 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 5
- 回転可能結合数
- 0
- 重原子数
- 14
- 形式電荷
- 0
- 複雑度
- 246
実験および物理化学的性質
物理化学的性質
- 融点
- 135 °C · 135 °C
- 沸点
- 334.23 °C · 334.23°C (rough estimate)
- 比重(密度)
- 1.5115 · 1.5115 (rough estimate)
- 屈折率
- 1.586 · 1.5860 (estimate)
- 闪点
- 2 ℃ · 2℃
- 貯蔵温度
- Keep in dark place,Inert atmosphere,Room temperature
- 溶解性
- Chloroform (Slightly), DMSO (Slightly), Methanol (Slightly)
- 酸解離定数(Pka)
- 0.11 · 0.11±0.10(Predicted)
- 主な用途
- 環境
- InChI
- 1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3
- InChIKey
- IEEJAAUSLQCGJH-UHFFFAOYSA-N
- CAS データベース
- 35572 · 35572-78-2(CAS DataBase Reference)
- EPAの化学物質情報
- 2 · 2-Amino-4,6-dinitrotoluene (35572-78-2)
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 7.1% (3 of 42) of reports.
Danger
H301 (92.9%): Toxic if swallowed [Danger Acute toxicity, oral];H311 (92.9%): Toxic in contact with skin [Danger Acute toxicity, dermal];H331 (92.9%): Toxic if inhaled [Danger Acute toxicity, inhalation];H373 (92.9%): May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure];H411 (92.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P316, P319, P321, P330, P361+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 3 of 42 reports by companies.;There are 2 notifications provided by 39 of 42 reports by companies with hazard statement code(s).;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
安全と保護具
Protective Action Criteria (PAC)
4.2 [mg/m3]
46 [mg/m3]
280 [mg/m3]
毒性情報
RAIS Toxicity Values
0.0001
SCREEN Current
0.0003
PPRTV Current
EPA Provisional Peer-Reviewed Toxicity Values
2-Amino-4,6-Dinitrotoluene
1 x 10^-4 mg/kg-day
3 x 10^-4 mg/kg-day
PDF Document
Inadequate information to assess carcinogenic potential
2020
Hazard Quotient Level 0.1 or Cancer Risk Level 1E-06
7.70e+00
1.10e+02
1.90e+00
5.00e+00
1.50e-03
1.00e-04
Hazard Quotient Level 3 or Cancer Risk Level 1E-04
2.30e+01
3.40e+02
5.80e+00
5.00e+00
1.00e-04
Volatile
安全データ
- wgk
- 3
- ridadr
- UN 1648 3/PG 2
- risk_code
- 11-23/24/25-36/37/38-36-20/21/22-51/53-33
- hazard_code
- Xi,T,F,Xn,N
- safety_code
- 16-27-45-36/37-26-61-28
- hazard_class
- IRRITANT
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 2
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
上流・下流製品情報
下流製品
サプライヤー28 社
補足説明
定義ChEBI: An amino-nitrotoluene that is 4,6-dinitrotoluene substituted at position 2 by an amino group.
関連反応
関連ノート
読み込み中…