基本情報
- CAS
85324-94-3- 標準SMILES
Cc1cc(C)c(N=C=O)cc1C- InChIKey
MAIFYUSBGLFXDA-UHFFFAOYSA-N- 分子式
- C10H11NO
- 平均分子量
- 161.2 g/mol
- 単同位体質量
- 161.08406397
名称と識別子
- 優先名称
- 2,4,5-Trimethylphenyl isocyanate
- IUPAC
- 1-isocyanato-2,4,5-trimethylbenzene
- 英語名
- Benzene, 1-isocyanato-2,4,5-trimethyl- (9CI)
- 分子式
- C10H11NO
- 分子量
- 161.2
名称と別名
2,4,5-TRIMETHYLPHENYL ISOCYANATERefChem:442801632-947-61-Isocyanato-2,4,5-trimethylbenzene85324-94-3BENZENE, 1-ISOCYANATO-2,4,5-TRIMETHYL-SCHEMBL1191608DTXSID20510055MAIFYUSBGLFXDA-UHFFFAOYSA-NDB-273906EN300-1835831Benzene, 1-isocyanato-2,4,5-trimethyl- (9CI)
データベース識別子
- CAS
85324-94-3- PubChem CID
- 12793517
- DTXSID
DTXSID20510055- EC Number
- 632-947-6
- Nikkaji
- J1.537.407A
物性
構造計算による物性
- XLogP
- 3.8
- 極性表面積
- 29.4 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 1
- 重原子数
- 12
- 形式電荷
- 0
- 複雑度
- 196
物理化学的性質
- 沸点
- 100 · 100-101 °C(Press: 12 Torr)
- 比重(密度)
- 0.98 · 0.98±0.1 g/cm3(Predicted)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 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
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
安全データ
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 23-26-36
化学と産業
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化合物ノート
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