4-Chloro-5-methyl-2-nitrophenol

HCID 23532CAS 7147-89-9

기본 정보

표준 SMILES: Cc1cc(O)c([N+](=O)[O-])cc1Cl
InChIKey: JBMGJOKJUYGIJH-UHFFFAOYSA-N
분자식: C7H6ClNO3
평균 분자량: 187.58 g/mol
단동위원소 질량: 187.00362073

이름 및 식별자

우선 이름: 4-Chloro-5-methyl-2-nitrophenol
IUPAC: 4-chloro-5-methyl-2-nitrophenol
영어명: 4-CHLORO-6-NITRO-M-CRESOL
분자식: C7H6ClNO3
분자량: 187.58

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 66.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 182

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

LogP2.93

물리화학적 성질

녹는점: 132 · 132-134 °C(lit.)
끓는 점: 276.7 · 276.7±35.0 °C(Predicted)
밀도: 1.4219 · 1.4219 (rough estimate)
굴절률: 1.6 · 1.6000 (estimate)
저장 조건: RT, stored under nitrogen
산도 계수 (pKa): 6.51 · 6.51±0.27(Predicted)
물리적 상태: powder to crystal
색상: 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
EPA: 4 · Phenol, 4-chloro-5-methyl-2-nitro- (7147-89-9)

화학적 성질

yellow to greenish powder

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29089990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

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

응용 분야

용도4-Chloro-3-methyl-6-nitrophenol was used to evaluate toxicity in Tetrahymena pyriformis by quantitative structure-toxicity relationships-topological substructural molecular design method.