3-ニトロ-o-クレゾール

2-Methyl-3-nitrophenol

HCID 79579CAS 5460-31-1

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1c(O)cccc1[N+](=O)[O-]
InChIKey: GAKLFAZBKQGUBO-UHFFFAOYSA-N
分子式: C7H7NO3
平均分子量: 153.14 g/mol
単同位体質量: 153.04259308

名称と識別子

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

名称と別名

2-Methyl-3-nitrophenol5460-31-13-Nitro-o-cresol2-Hydroxy-6-nitrotoluenePhenol, 2-methyl-3-nitro-2-methyl-3-nitro-phenol3-nitro-2-methylphenolXL5HG597X2NSC-25009DTXSID00203034NSC 25009RefChem:88089

名称をさらに表示

3-ニトロ-o-クレゾール2-メチル-3-ニトロフェノール2‐メチル‐3‐ニトロフェノ-ル2-ヒドロキシ-6-ニトロトルエン2‐メチル‐3‐ニトロフェノール3-Nitro-o-kresolBUTTPARK 52\11-30TIMTEC-BB SBB0084853-Nitro-o-cresol>2-METHYL-3-NITROPHENOL2-Methyl-3-nitrophenyl3-Nitro-o-cresol (OH=1)

DTXCID00125525GAKLFAZBKQGUBO-UHFFFAOYSA-NInChI=1/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1HMFCD000072416-Hydroxy-2-nitrotolueneNSC25009EINECS 226-739-0NITROCRESOL

データベース識別子

CAS: 5460-31-1
PubChem CID: 79579
DTXSID: DTXSID00203034
UNII: XL5HG597X2
EC Number: 226-739-0
Nikkaji: J13.517H

物性

構造計算による物性

XLogP: 2.1
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

物理化学的性質

融点: 146 · 146-148 °C (lit.)
沸点: 147 · 147.0-152.0°C
比重(密度): 1.2744 · 1.2744 (estimate)
屈折率: 1.5744 · 1.5744 (estimate)
貯蔵温度: Inert atmosphere,Room Temperature
溶解性: 95 % · 95% エタノール: 可溶50mg/mL
酸解離定数(Pka): 9.11 · 9.11±0.25(Predicted)
外見: powder to crystal
色: Light yellow to Brown to Dark green
BRN: 1946057 · 1946057
InChI: InChI=1S/C7H7NO3/c1-5-6(8(10)11)3-2-4-7(5)9/h2-4,9H,1H3
InChIKey: GAKLFAZBKQGUBO-UHFFFAOYSA-N
SMILES: C1(O)=CC=CC([N+]([O-])=O)=C1C
CAS データベース: 5460 · 5460-31-1(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Nitro-o-cresol(5460-31-1)

化学的性質

化学的特性Yellow to brown crystalline powder

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (93.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 8 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 (93.8%)

安全データ

F: 10
wgk: 3
ridadr: UN 2446 6.1/PG 3
hs_code: 29089000
risk_code: 20/21/22-36/37/38
化審法: (3)-790
hazard_code: Xn,Xi
hazard_note: Harmful
safety_code: 26-36/37-36/37/39-36-24/25
hazard_class: 6.1
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

用途有機合成原料。

使用2-Methyl-3-nitrophenol was used as internal standard to develop a method for measurement of stable isotope ratio of methylnitrophenols in atmospheric particulate matter.