2-chloro-4-methyl-1-nitrobenzene

• ChemBase ID: 70364
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: c1(c(cc(cc1)C)Cl)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H6ClNO2/c1-5-2-3-7(9(10)11)6(8)4-5/h2-4H,1H3
• InChIKey: KGSQRFPDZCBVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methyl-1-nitrobenzene
• IUPAC Traditional name: 3-chloro-4-nitrotoluene
• Synonyms: 2-Chloro-4-methyl-1-nitrobenzene; 3-Chloro-4-nitrotoluene; 3-Chloro-4-nitrotoluene; 3-氯-4-硝基甲苯

Database IDs

• CAS Number: 38939-88-7
• EC Number: 254-199-6
• MDL Number: MFCD02683043
• PubChem SID: 162036084; 24883304
• PubChem CID: 123478

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: 15.918728 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24-28 °C(lit.); 24-28°C
• Boiling Point: 219 °C(lit.); 219°C
• Refractive Index: 1.564; n20/D 1.564(lit.)
• Hydrophobicity(logP): 2.947

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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: 22-52/53
• Safety Statements: 61
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3457 6.1/PG 3

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C7H6ClNO2

DETAILS

Sigma Aldrich - 643963

Packaging
5, 25 g in glass bottle