3-メチル-2-ニトロ安息香酸メチル

Benzoic acid, 3-methyl-2-nitro-, methyl ester

HCID 79621CAS 5471-82-9

部分構造検索類似構造を探す

基本情報

標準SMILES: COC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIKey: NJHDBIXFFZVJGZ-UHFFFAOYSA-N
分子式: C9H9NO4
平均分子量: 195.17 g/mol
単同位体質量: 195.05315777

名称と識別子

優先名称: Benzoic acid, 3-methyl-2-nitro-, methyl ester
IUPAC: methyl 3-methyl-2-nitrobenzoate
現地名: 3-メチル-2-ニトロ安息香酸メチル
英語名: Methyl 3-methyl-2-nitrobenzoate
分子式: C9H9NO4
分子量: 195.17

名称と別名

Methyl 3-methyl-2-nitrobenzoate5471-82-9Benzoic acid, 3-methyl-2-nitro-, methyl ester3-Methyl-2-nitrobenzoic Acid Methyl Ester67XCE2UHV8NSC 28461NSC-28461DTXSID60639332-NITRO-3-METHYLBENZOIC ACID METHYL ESTERRefChem:118410DTXCID8041791methyl 3-methyl-2-nitrobenzenecarboxylate

名称をさらに表示

3-メチル-2-ニトロ安息香酸メチルMethyl 3-meMethyl 3-methyl-2-niMethyl?3-methyl-2-nitrobenzoatMethyl 2-Nitro-3-Methyl benzoateMethyl3-Methyl-2-nitrobenzoate>Methyl 3-methyl-2-nitrobenzoate?NewMethyl 3-methyl-2-nitrobenzoate ,98%3-Methyl-2-nitrobenzoate Methyl ester3-Methyl-2-nitrobenzoicacidmethylester

MFCD010039472-Nitro-3-methylbenzoic acid, methyl estermethyl3-methyl-2-nitrobenzoatemethyl 3-methyl-2-nitro-benzoateMethyl 3-Methyl-2-nitro benzoateNSC28461UNII-67XCE2UHV8SCHEMBL1032670

データベース識別子

CAS: 5471-82-9
PubChem CID: 79621
DTXSID: DTXSID6063933
UNII: 67XCE2UHV8
EC Number: 690-750-0
Nikkaji: J421.770E

物性

構造計算による物性

XLogP: 2
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: 235

物理化学的性質

融点: 72 · 72-73°C
沸点: 286.3 · 286.3±20.0 °C(Predicted)
比重(密度): 1 · 1+-.0.06 g/cm3(Predicted)
貯蔵温度: Sealed in dry,Room Temperature
溶解性: soluble in Methanol
外見: 個体
色: White to Almost white
InChI: InChI=1S/C9H9NO4/c1-6-4-3-5-7(9(11)14-2)8(6)10(12)13/h3-5H,1-2H3
InChIKey: NJHDBIXFFZVJGZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(C)=C1[N+]([O-])=O
CAS データベース: 5471 · 5471-82-9(CAS DataBase Reference)
EPAの化学物質情報: 3 · Benzoic acid, 3-methyl-2-nitro-, methyl ester (5471-82-9)

化学的性質

化学的特性Light brown crystalline powder

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

tsca: TSCA listed
hs_code: 29163990
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT

化学と産業

用途と製造

General Manufacturing InformationBenzoic acid, 3-methyl-2-nitro-, methyl ester: INACTIVE

応用分野

使用Methyl 3-methyl-2-nitrobenzoate is used as a raw material for the synthesis of pesticide intermediate 2-amino-5-chloro-N,3-dimethylbenzamide, and is hydrogenated to produce 2-amino-3-methylbenzoic acid methyl ester.