3-chloro-2,6-dimethoxy-5-nitrobenzoic acid

• ChemBase ID: 79151
• Molecular Formular: C9H8ClNO6
• Molecular Mass: 261.61592
• Monoisotopic Mass: 261.00401466
• SMILES: [N+](=O)(c1cc(c(c(c1OC)C(=O)O)OC)Cl)[O-]
• Canonical SMILES: COc1c(cc(c(c1C(=O)O)OC)Cl)[N+](=O)[O-]
• InChI: InChI=1S/C9H8ClNO6/c1-16-7-4(10)3-5(11(14)15)8(17-2)6(7)9(12)13/h3H,1-2H3,(H,12,13)
• InChIKey: DQYMZXRGXUJHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,6-dimethoxy-5-nitrobenzoic acid
• IUPAC Traditional name: 3-chloro-2,6-dimethoxy-5-nitrobenzoic acid
• Synonyms: 3-Chloro-2,6-dimethoxy-5-nitrobenzoic acid; 3-Chloro-2,6-dimethoxy-5-nitrobenzoic acid; 3-氯-2,6-二甲氧基-5-硝基苯甲酸

Database IDs

• CAS Number: 175135-56-5
• MDL Number: MFCD00052955
• PubChem SID: 162043914
• PubChem CID: 2774753

CALCULATED PROPERTIES

• Acid pKa: 2.5957696
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9528867
• LogD (pH = 7.4): -1.6474828
• Log P: 1.8595151
• Molar Refractivity: 57.3659 cm^3
• Polarizability: 21.787853 Å^3
• Polar Surface Area: 98.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-130°C; 129-132°C

Safety Information

• Storage Warning: Irritant
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%