CAS 59741-04-7 2-Isocyanato-1-methoxy-4-methylbenzene (HCID 4141520)

基本情報

CAS: 59741-04-7
標準SMILES: COc1ccc(C)cc1N=C=O
InChIKey: IDOHLSFNBKNRRJ-UHFFFAOYSA-N
分子式: C9H9NO2
平均分子量: 163.17 g/mol
単同位体質量: 163.06332853

名称と識別子

優先名称: 2-Isocyanato-1-methoxy-4-methylbenzene
IUPAC: 2-isocyanato-1-methoxy-4-methylbenzene
現地名: 2-メトキシ-5-メチルフェニルイソシアナート
英語名: 2-Methoxy-5-methylphenyl isocyanate
分子式: C9H9NO2
分子量: 163.17

名称と別名

59741-04-72-isocyanato-1-methoxy-4-methylbenzeneDTXSID30399838RefChem:262297DTXCID60350694626-495-92-Methoxy-5-methylphenyl isocyanate2-methoxy-5-methylphenylisocyanate2-isocyanato-1-methoxy-4-methyl-benzeneMFCD00013869Benzene, 2-isocyanato-1-methoxy-4-methyl-6-Methoxy-m-tolyl isocyanate

名称をさらに表示

2-メトキシ-5-メチルフェニルイソシアナート2-イソシアナト-1-メトキシ-4-メチルベンゼンイソシアン酸2-メトキシ-5-メチルフェニル2-Methoy-5-methylphenyl isocyanate2-Methoxy-5-methylphenyl isocyanate-97%

ZINC02560442A832444Benzene, 2-isocyanato-1-methoxy-4-methyl- (9CI)3-Isocyanato-4-methoxytoluene478547_ALDRICHSCHEMBL1019299SCHEMBL296488472-methoxy-5-methylbenzenisocyanate

データベース識別子

CAS: 59741-04-7
PubChem CID: 4141520
DTXSID: DTXSID30399838
EC Number: 626-495-9
Nikkaji: J410.671G

物性

構造計算による物性

XLogP: 3.2
極性表面積: 38.7 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 187

物理化学的性質

融点: 25 · 25-26 °C(lit.)
沸点: 240 °C · 240 °C(lit.)
比重(密度): 1.112 g/mL · 1.112 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.537(lit.)
闪点: 230 °F · >230 °F
外見: 液体または低融点固体
色: 無色透明
BRN: 3604599 · 3604599
CAS データベース: 59741 · 59741-04-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (91.1%): 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 (91.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H334 (13.3%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 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 (91.1%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (91.1%)；Resp. Sens. 1 (13.3%)；STOT SE 3 (100%)