3-ブロモ-5-ニトロ安息香酸メチル

Methyl 3-bromo-5-nitrobenzoate

HCID 239341CAS 6307-87-5

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIKey: DDJCZBFPZLYREP-UHFFFAOYSA-N
分子式: C8H6BrNO4
平均分子量: 260.04 g/mol
単同位体質量: 258.94801977

名称と識別子

優先名称: Methyl 3-bromo-5-nitrobenzoate
IUPAC: methyl 3-bromo-5-nitrobenzoate
現地名: 3-ブロモ-5-ニトロ安息香酸メチル
英語名: Methyl 3-bromo-5-nitrobenzoate
分子式: C8H6BrNO4
分子量: 260.04

名称と別名

methyl 3-bromo-5-nitrobenzoateDTXSID80286229RefChem:815351DTXCID00237379692-875-66307-87-53-Bromo-5-nitro-benzoic acid methyl ester3-bromo-5-nitrobenzoic acid methyl esterMFCD09258759Benzoic acid, 3-bromo-5-nitro-, methyl esterNSC44296methyl 5-bromo-3-nitrobenzoate

名称をさらに表示

3-ブロモ-5-ニトロ安息香酸メチルMethyl 3-bromo-5-nitrobenzoate 98%

SCHEMBL1025493SCHEMBL29735373DDJCZBFPZLYREP-UHFFFAOYSA-N3-Bromo-5-nitro-benzoic acid metMethyl3-bromo-5-nitrobenzoate98%DK89898DNSC-44296TD1378

データベース識別子

CAS: 6307-87-5
PubChem CID: 239341
DTXSID: DTXSID80286229
EC Number: 692-875-6
Nikkaji: J2.885.075A

物性

構造計算による物性

XLogP: 2.7
極性表面積: 72.1 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: 2
重原子数: 14
形式電荷: 0
複雑度: 240

物理化学的性質

融点: 70 °C · 70 °C(Solv: ethanol (64-17-5))
沸点: 326 · 326.0±22.0 °C(Predicted)
比重(密度): 1.673 · 1.673±0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
外見: solid
色: Off-white to light brown
InChI: InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3
InChIKey: DDJCZBFPZLYREP-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC([N+]([O-])=O)=CC(Br)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 2 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)

安全データ

hs_code: 2916399090
hazard_code: Xi
hazard_note: Irritant

化学と産業

応用分野 · 1 件

使用Methyl 3-bromo-5-nitrobenzoate is a pharmaceutical intermediate. Methyl 3-bromo-5-nitrobenzoate can be used to prepare 3-amidobenzoic acid derivatives such as 3-(4-trifluoromethylbenzoyl)amino-5-(2',6'-(2H)piperidinylphenyl)benzoic acid, which have P2Y receptor antagonist effects.