4-chloro-2-methyl-1-nitrobenzene

• ChemBase ID: 69576
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(ccc(c1)Cl)[N+](=O)[O-])C
• Canonical SMILES: Clc1ccc(c(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
• InChIKey: NSMZCUAVEOTJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-1-nitrobenzene
• IUPAC Traditional name: 4-chloro-2-methyl-1-nitrobenzene
• Synonyms: 4-chloro-2-methyl-1-nitrobenzene; 5-Chloro-2-nitrotoluene; 4-Chloro-2-methylnitrobenzene; 5-Chloro-2-nitrotoluene 98%; 5-Chloro-2-nitrotoluene; 5-氯-2-硝基甲苯

Database IDs

• CAS Number: 5367-28-2
• EC Number: 226-355-3
• MDL Number: MFCD00024579
• PubChem SID: 24853582; 162035302
• PubChem CID: 79329

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0306962
• LogD (pH = 7.4): 3.0306962
• Log P: 3.0306962
• Molar Refractivity: 42.2245 cm^3
• Polarizability: 15.89282 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27 - 30°C; 27-30 °C(lit.); 27-30°C
• Hydrophobicity(logP): 3.017

Safety Information

• Storage Warning: Harmful; IRRITANT
• RTECS: XS9134000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3457
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36-52/53
• Safety Statements: 26-36-61
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3457 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: CH3C6H3(NO2)Cl

DETAILS

Sigma Aldrich - 226653

Packaging
25 g in glass bottle