4-Chlor-6-nitro-m-kresol

4-Chloro-5-methyl-2-nitrophenol

HCID 23532CAS 7147-89-9

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Grundinformationen

Standard-SMILES: Cc1cc(O)c([N+](=O)[O-])cc1Cl
InChIKey: JBMGJOKJUYGIJH-UHFFFAOYSA-N
Summenformel: C7H6ClNO3
Durchschnittliche Molmasse: 187,58 g/mol
Monoisotopische Masse: 187,00362073

Namen und Bezeichner

Bevorzugter Name: 4-Chloro-5-methyl-2-nitrophenol
IUPAC: 4-chloro-5-methyl-2-nitrophenol
Lokaler Name: 4-Chlor-6-nitro-m-kresol
Englischer Name: 4-CHLORO-6-NITRO-M-CRESOL
Summenformel: C7H6ClNO3
Molmasse: 187.58

Namen und Synonyme

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

Weitere Namen anzeigen

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,9
Polarare Oberfläche (TPSA): 66,1 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 0
Schwere Atome: 12
Formalladung: 0
Komplexität: 182

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesBoiling point

LogP2.93

Physikochemische Eigenschaften

Schmelzpunkt: 132 · 132-134 °C(lit.)
Siedepunkt: 276.7 · 276.7±35.0 °C(Predicted)
Dichte: 1.4219 · 1.4219 (rough estimate)
Brechungsindex: 1.6 · 1.6000 (estimate)
storage temp.: RT, stored under nitrogen
pka: 6.51 · 6.51±0.27(Predicted)
Aggregatzustand: powder to crystal
Farbe: 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 Datenbank: 7147 · 7147-89-9(CAS DataBase Reference)
EPA chemische Informationen: 4 · Phenol, 4-chloro-5-methyl-2-nitro- (7147-89-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
hs_code: 29089990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Verwendung und Herstellung

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

Anwendungen

Verwenden4-Chloro-3-methyl-6-nitrophenol was used to evaluate toxicity in Tetrahymena pyriformis by quantitative structure-toxicity relationships-topological substructural molecular design method.