1-イソシアナト-2,4-ジメトキシベンゼン

2,4-Dimethoxyphenyl isocyanate

HCID 601637CAS 84370-87-6

部分構造検索類似構造を探す

基本情報

標準SMILES: COc1ccc(N=C=O)c(OC)c1
InChIKey: WRAZHLRMDRTLOZ-UHFFFAOYSA-N
分子式: C9H9NO3
平均分子量: 179.17 g/mol
単同位体質量: 179.05824315

名称と識別子

優先名称: 2,4-Dimethoxyphenyl isocyanate
IUPAC: 1-isocyanato-2,4-dimethoxybenzene
現地名: 1-イソシアナト-2,4-ジメトキシベンゼン
英語名: 2,4-Dimethoxyphenyl isocyanate
分子式: C9H9NO3
分子量: 179.17

名称と別名

2,4-Dimethoxyphenyl isocyanate84370-87-61-Isocyanato-2,4-dimethoxybenzeneBenzene, 1-isocyanato-2,4-dimethoxy-BBD3Y6XDN3EINECS 282-747-4DTXSID302333492,4-DIMETHOXY-1-ISOCYANATOBENZENERefChem:82485DTXCID80155840282-747-4WRAZHLRMDRTLOZ-UHFFFAOYSA-N

名称をさらに表示

1-イソシアナト-2,4-ジメトキシベンゼン2,4-ジメトキシフェニルイソシアナートイソシアン酸2,4-ジメトキシフェニルイソシアン酸2,4‐ジメトキシフェニル2,4-Dimethoxyphenyl2,4-Dimethoxyphenyl isocyanate,97%2,4-DiMethoxyphenyl isocyanate, 97% 5GR2,4-DiMethoxyphenyl isocyanate, 97% 1GRBenzene, 1-isocyanato-2,4-dimethoxy- (9CI)

2,4-DIMETHOXYPHENylisoCYANATEMFCD000020051-isocyanato-2,4-dimethoxy-benzene2,4-dimethoxybenzenisocyanateUNII-BBD3Y6XDN324-Dimethoxyphenyl isocyanateSCHEMBL703276SCHEMBL29541267

データベース識別子

CAS: 84370-87-6
PubChem CID: 601637
DTXSID: DTXSID30233349
UNII: BBD3Y6XDN3
EC Number: 282-747-4
Nikkaji: J236.286D

物性

構造計算による物性

XLogP: 2.7
極性表面積: 47.9 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 201

物理化学的性質

融点: 31 · 31-32°C
沸点: 139 · 139-141°C 11mm
比重(密度): 1.2822 · 1.2822 (rough estimate)
屈折率: 1.5465 · 1.5465-1.5485
闪点: 110 °C · >110°C
外見: 融解後の液体
色: クリアライトイエロー
BRN: 1106649 · 1106649
InChI: 1S/C9H9NO3/c1-12-7-3-4-8(10-6-11)9(5-7)13-2/h3-5H,1-2H3
InChIKey: WRAZHLRMDRTLOZ-UHFFFAOYSA-N
SMILES: COc1ccc(N=C=O)c(OC)c1
CAS データベース: 84370 · 84370-87-6(CAS DataBase Reference)

化学的性質

化学的特性clear light yellow liquid after melting

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (90.9%): 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]；H334 (100%): 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 44 reports by companies from 4 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 (90.9%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；Resp. Sens. 1 (100%)；STOT SE 3 (100%)

安全データ

wgk: 3
ridadr: 2811
hs_code: 29291090
risk_code: 36/37/38-20/21/22-42
hazard_code: Xn
safety_code: 36/37/39-26
hazard_class: 6.1
packing_group: II
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Resp. Sens. 1Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 11 - Combustible Solids