4-chloro-3-methoxyaniline

• ChemBase ID: 69693
• Molecular Formular: C7H8ClNO
• Molecular Mass: 157.59752
• Monoisotopic Mass: 157.02944156
• SMILES: Nc1cc(c(cc1)Cl)OC
• Canonical SMILES: COc1cc(N)ccc1Cl
• InChI: InChI=1S/C7H8ClNO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,9H2,1H3
• InChIKey: LNKBDFVSILQKSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methoxyaniline
• IUPAC Traditional name: 4-chloro-3-methoxyaniline
• Synonyms: 2-Chloro-5-aminoanisole; 4-Chloro-3-methoxyaniline; 4-Chloro-m-anisidine; 4-Chloro-3-methoxyaniline; 4-氯-3-甲氧苯胺

Database IDs

• CAS Number: 13726-14-2
• MDL Number: MFCD00672967
• PubChem SID: 162035419
• PubChem CID: 13103692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5885928
• LogD (pH = 7.4): 1.5906668
• Log P: 1.5906932
• Molar Refractivity: 42.0264 cm^3
• Polarizability: 15.872134 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79°C; 78-81°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Toxic (T)
• UN Number: UN2233
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 24/25-33-36/38
• Safety Statements: 26-28-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS08
• GHS Hazard statements: H301-H311-H315-H319-H373
• GHS Precautionary statements: P260-P301+P310-P305+P351+P338-P361-P405-P501A

Product Information

• Purity: 95+%; 98%