4-イソシアナト安息香酸メチル

23138-53-6

HCID 280454

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 23138-53-6
標準SMILES: COC(=O)c1ccc(N=C=O)cc1
InChIKey: FQDDBYGPHUUTRN-UHFFFAOYSA-N
分子式: C9H7NO3
平均分子量: 177.16 g/mol
単同位体質量: 177.04259309

名称と識別子

優先名称: 23138-53-6
IUPAC: methyl 4-isocyanatobenzoate
現地名: 4-イソシアナト安息香酸メチル
英語名: Methyl 4-isocyanatobenzoate 98
分子式: C9H7NO3
分子量: 177.16

名称と別名

Methyl 4-isocyanatobenzoate23138-53-6DTXSID30299687RefChem:267467DTXCID60250822627-644-0InChI=1/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H4-Methoxycarbonyphenyl isocyanateBenzoic acid, 4-isocyanato-, methyl esterMFCD018636904-Isocyanatobenzoic acid methyl esterNSC132096

名称をさらに表示

4-イソシアナト安息香酸メチルMethyl 4-isocyanatobenzoate 98methyl 4-isocyanatobenzoate(SALTDATA: FREE)

Methyl4-isocyanatobenzoatemethyl-4-isocyanatobenzoatemethyl 4-isocyanatobenzoate;METHYL 4-ISOCYANATOBENSCHEMBL4454144-carbomethoxy-phenylisocyanateMethyl 4-isocyanatobenzoate 98%Methyl 4-isocyanatobenzoate, 98%

データベース識別子

CAS: 23138-53-6
PubChem CID: 280454
DTXSID: DTXSID30299687
EC Number: 627-644-0
Nikkaji: J529.554H

物性

構造計算による物性

XLogP: 3.1
極性表面積: 55.7 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: 225

物理化学的性質

融点: 50 · 50-52 °C (lit.)
沸点: 122 · 122-124 °C(Press: 11 Torr)
比重(密度): 1.15 · 1.15±0.1 g/cm3(Predicted)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
InChI: 1S/C9H7NO3/c1-13-9(12)7-2-4-8(5-3-7)10-6-11/h2-5H,1H3
InChIKey: FQDDBYGPHUUTRN-UHFFFAOYSA-N
SMILES: COC(=O)c1ccc(cc1)N=C=O

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
ridadr: UN 3335
hs_code: 2929100090
risk_code: 20/21/22-36/37/38
hazard_code: Xn
safety_code: 22-26-36
hazard_class: IRRITANT
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

化学と産業

応用分野

使用Methyl 4-isocyanatobenzoate may be used in the preparation of benzimidazole-1-carboxamide-[N-(4-methylbenzoate)] 2-methylcarbamate. This compound shows significant antitumor potency against the prostate cancer cells.

一般的な説明Methyl 4-isocyanatobenzoate is an organic building block containing an isocyanate group.