4-クロロ-6-ニトロ-m-クレゾール

4-Chloro-5-methyl-2-nitrophenol

HCID 23532CAS 7147-89-9

部分構造検索類似構造を探す

基本情報

標準SMILES: Cc1cc(O)c([N+](=O)[O-])cc1Cl
InChIKey: JBMGJOKJUYGIJH-UHFFFAOYSA-N
分子式: C7H6ClNO3
平均分子量: 187.58 g/mol
単同位体質量: 187.00362073

名称と識別子

優先名称: 4-Chloro-5-methyl-2-nitrophenol
IUPAC: 4-chloro-5-methyl-2-nitrophenol
現地名: 4-クロロ-6-ニトロ-m-クレゾール
英語名: 4-CHLORO-6-NITRO-M-CRESOL
分子式: C7H6ClNO3
分子量: 187.58

名称と別名

7147-89-94-CHLORO-5-METHYL-2-NITROPHENOL4-Chloro-6-nitro-m-cresol4-Chloro-3-methyl-6-nitrophenolPhenol, 4-chloro-5-methyl-2-nitro-PQ2QEV95F9NSC-284514-Chloro-6-nitro-meta-cresolDTXSID7064572RefChem:98469DTXCID6047026InChI=1/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H

名称をさらに表示

4-クロロ-6-ニトロ-m-クレゾール4-クロロ-5-メチル-2-ニトロフェノール4‐クロロ‐6‐ニトロ‐M‐クレゾール2-ニトロ-4-クロロ-5-メチルフェノール4-Chloro-6-nitro-m-cresol >4-CHLORO-6-NITRO-M-CRESOL,99%4-chloro-5-methyl-2-nitro-pheno4-chloro-5-methyl-2-nitrobenzene4-CHLORO-6-NITRO-META-CRESOL, 99%4-chloro-5-methyl-2-nitrophenolate

JBMGJOKJUYGIJH-UHFFFAOYSA-NMFCD00007114m-Cresol, 4-chloro-6-nitro-4-Chloro-5-methyl-2-nitro-phenolNSC28451UNII-PQ2QEV95F9SCHEMBL305329orb1987235

データベース識別子

CAS: 7147-89-9
PubChem CID: 23532
DTXSID: DTXSID7064572
UNII: PQ2QEV95F9
EC Number: 230-461-5
Nikkaji: J60.152G

物性

構造計算による物性

XLogP: 2.9
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: 12
形式電荷: 0
複雑度: 182

実験および物理化学的性質

SpringerMaterials PropertiesBoiling point

LogP2.93

物理化学的性質

融点: 132 · 132-134 °C(lit.)
沸点: 276.7 · 276.7±35.0 °C(Predicted)
比重(密度): 1.4219 · 1.4219 (rough estimate)
屈折率: 1.6 · 1.6000 (estimate)
貯蔵温度: RT, stored under nitrogen
酸解離定数(Pka): 6.51 · 6.51±0.27(Predicted)
外見: powder to crystal
色: Light yellow to Amber to Dark green
Henry's Law Constant: 3.6 · 3.6×10-1 mol/(m3Pa) at 25℃, Schwarzenbach et al. (1988)
InChI: 1S/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3
InChIKey: JBMGJOKJUYGIJH-UHFFFAOYSA-N
SMILES: Cc1cc(O)c(cc1Cl)[N+]([O-])=O
CAS データベース: 7147 · 7147-89-9(CAS DataBase Reference)
EPAの化学物質情報: 4 · Phenol, 4-chloro-5-methyl-2-nitro- (7147-89-9)

化学的性質

化学的特性yellow to greenish 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

wgk: 3
tsca: TSCA listed
hs_code: 29089990
risk_code: 36/37/38
化審法: (3)-826, (3)-938
hazard_code: Xi
safety_code: 24/25
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationPhenol, 4-chloro-5-methyl-2-nitro-: INACTIVE

応用分野

用途有機合成原料。

使用4-Chloro-3-methyl-6-nitrophenol was used to evaluate toxicity in Tetrahymena pyriformis by quantitative structure-toxicity relationships-topological substructural molecular design method.