3-ブロモ-5-ニトロ安息香酸メチル

3-ブロモ-5-ニトロ安息香酸メチル · DK89898D · Methyl 3-bromo-5-nitrobenzoate · 3-Bromo-5-nitro-benzoic acid met · Methyl3-bromo-5-nitrobenzoate98% · Methyl 3-bromo-5-nitrobenzoate 98% · 3-Bromo-5-nitro-benzoic acid methyl ester · Benzoic acid, 3-bromo-5-nitro-, methyl ester

https://huagongshe.com/ja/chemical/239341

識別子と物理属性

CAS No.	6307-87-5
分子式	C8H6BrNO4
平均分子量	260.04 g/mol
単同位体質量	258.94801977 g/mol
SMILES	COC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIKey	DDJCZBFPZLYREP-UHFFFAOYSA-N
PubChem CID	239341
EC No.	692-875-6
DTXSID	DTXSID80286229
現地名	3-ブロモ-5-ニトロ安息香酸メチル

化学・物理的性質

XLogP	2.7
極性表面積	72.1
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
融点	70 °C(Solv: ethanol (64-17-5))
沸点	326.0±22.0 °C(Predicted)
密度	1.673±0.06 g/cm3(Predicted)
貯蔵条件	Sealed in dry,Room Temperature
外観・状態	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

安全性と法規制

GHS 分類	WarningH315 (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.
Hazard Classes and Categories	Skin Irrit. 2 (100%)
税関コード	2916399090
危険表示	Xi
hazard_note	Irritant

用途

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.