2-ニトロ-m-クレゾール

3-Methyl-2-nitrophenol

HCID 21026CAS 4920-77-8

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cccc(O)c1[N+](=O)[O-]
InChIKey: QIORDSKCCHRSSD-UHFFFAOYSA-N
分子式: C7H7NO3
平均分子量: 153.14 g/mol
単同位体質量: 153.04259308

概要

structure in first source

名称と識別子

優先名称: 3-Methyl-2-nitrophenol
IUPAC: 3-methyl-2-nitrophenol
現地名: 2-ニトロ-m-クレゾール
英語名: 3-Methyl-2-nitrophenol
分子式: C7H7NO3
分子量: 153.14

名称と別名

3-METHYL-2-NITROPHENOL4920-77-82-Nitro-m-cresolPhenol, 3-methyl-2-nitro-m-Cresol, 2-nitro-I4QBB2L3C0NSC-41206DTXSID90197716RefChem:94736DTXCID50120207225-546-92-Nitro-3-methylphenol

名称をさらに表示

2-ニトロ-m-クレゾール2-ニトロ-3-メチルフェノール3-メチル-2-ニトロフェノール2ニトロmクレゾ-ル2-METHYL-6-NITROPHENOLWNR BQ F1Nitrocresol2-Nitro-m-kresol2-Nitro-m-cresol>3-Methyl-2-nitrophen

MFCD000071253-methyl-2-nitro-phenol2-Nitro-3-hydroxytoluene3-Hydroxy-2-nitrotoluene2-Nitro-3-cresol2-HYDROXY-6-METHYLNITROBENZENE2-hydroxy-6-methyl-nitrobenzeneUNII-I4QBB2L3C0

データベース識別子

CAS: 4920-77-8
PubChem CID: 21026
DTXSID: DTXSID90197716
UNII: I4QBB2L3C0
EC Number: 225-546-9
Nikkaji: J2.222E

物性

構造計算による物性

XLogP: 2.3
極性表面積: 66.1 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 154

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

LogP2.29

物理化学的性質

融点: 35 · 35-39 °C (lit.)
沸点: 106 · 106-108 °C/9.5 mmHg (lit.)
比重(密度): 1.2744 · 1.2744 (estimate)
屈折率: 1.5744 · 1.5744 (estimate)
闪点: 225 °F · 225 °F
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: クロロホルム（微量）、ジクロロメタン、メタノール（微量）
外見: 個体
酸解離定数(Pka): 7 · 7.00±0.10(Predicted)
色: 薄黄色から黄色の低融点
BRN: 2047479 · 2047479
Henry's Law Constant: 3.2 · 3.2×100 mol/(m3Pa) at 25℃, Tremp et al. (1993)
安定性: 揮発性
InChI: InChI=1S/C7H7NO3/c1-5-3-2-4-6(9)7(5)8(10)11/h2-4,9H,1H3
InChIKey: QIORDSKCCHRSSD-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC(C)=C1[N+]([O-])=O
CAS データベース: 4920 · 4920-77-8(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Methyl-2-nitrophenol(4920-77-8)

化学的性質

化学的特性Yellow Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 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 (97.7%)

安全データ

F: 10
wgk: 3
ridadr: UN 3434 6.1/PG III (NITROCRESOLS, LIQUID)
hs_code: 29071990
risk_code: 20/21/22-36/37/38
化審法: (3)-790
hazard_code: Xn,Xi
hazard_note: Harmful/Irritant
safety_code: 26-36/37-37/39-36
hazard_class: 6.1(b)
packing_group: III
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

使用3-Methyl-2-nitrophenol was used to investigate the formation of nitrous acid (HONO) in the gas phase in a flow tube photoreactor upon irradiation of ortho-nitrophenols.

一般的な説明3-Methyl-2-nitrophenol is also referred as 3-methyl-2-nitro-1-hydroxybenzene. FT-IR and FT-Raman spectra of 3-methyl-2-nitrophenol has been studied.