4-chloro-5-methyl-2-nitrophenol

• ChemBase ID: 145803
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: Cc1cc(c(cc1Cl)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1O)C
• InChI: InChI=1S/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3
• InChIKey: JBMGJOKJUYGIJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-methyl-2-nitrophenol
• IUPAC Traditional name: 4-chloro-5-methyl-2-nitrophenol
• Synonyms: 4-Chloro-6-nitro-m-cresol; 4-Chloro-3-methyl-6-nitrophenol; 4-氯-6-硝基-3-甲基苯酚; 4-氯-3-甲基-6-硝基苯酚

Database IDs

• CAS Number: 7147-89-9
• EC Number: 230-461-5
• MDL Number: MFCD00007114
• PubChem SID: 24848773; 162240005
• PubChem CID: 23532

CALCULATED PROPERTIES

• Acid pKa: 6.0081425
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6110168
• LogD (pH = 7.4): 1.4091389
• Log P: 2.7271307
• Molar Refractivity: 45.2096 cm^3
• Polarizability: 16.561502 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-134 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: ClC6H2(NO2)(CH3)OH

DETAILS

Sigma Aldrich - 146269

Packaging
25 g in glass bottle