(4-amino-2-chloro-5-methoxyphenyl)methanol

• ChemBase ID: 300503
• Molecular Formular: C8H10ClNO2
• Molecular Mass: 187.6235
• Monoisotopic Mass: 187.04000625
• SMILES: COc1cc(c(cc1N)Cl)CO
• Canonical SMILES: COc1cc(CO)c(cc1N)Cl
• InChI: InChI=1S/C8H10ClNO2/c1-12-8-2-5(4-11)6(9)3-7(8)10/h2-3,11H,4,10H2,1H3
• InChIKey: XODWLQCTXSOTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-amino-2-chloro-5-methoxyphenyl)methanol
• IUPAC Traditional name: (4-amino-2-chloro-5-methoxyphenyl)methanol
• Synonyms: 5-Chloro-2,4-dimethoxyaniline

Database IDs

• CAS Number: 97-50-7
• EC Number: 202-586-5
• MDL Number: MFCD00025752
• Beilstein Number: 2211013

CALCULATED PROPERTIES

• Acid pKa: 14.805759
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8204247
• LogD (pH = 7.4): 0.8233066
• Log P: 0.8233435
• Molar Refractivity: 48.8423 cm^3
• Polarizability: 18.349594 Å^3
• Polar Surface Area: 55.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-90°C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: UN3077
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 36/37/38-50/53
• Safety Statements: 26-37-57-60
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Hazard statements: H400-H410-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%