3-chloro-2-(morpholin-4-yl)aniline

• ChemBase ID: 13327
• Molecular Formular: C10H13ClN2O
• Molecular Mass: 212.67602
• Monoisotopic Mass: 212.07164073
• SMILES: c1cc(c(c(c1)N)N1CCOCC1)Cl
• Canonical SMILES: Nc1cccc(c1N1CCOCC1)Cl
• InChI: InChI=1S/C10H13ClN2O/c11-8-2-1-3-9(12)10(8)13-4-6-14-7-5-13/h1-3H,4-7,12H2
• InChIKey: LEQGHOHIHNAMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(morpholin-4-yl)aniline
• IUPAC Traditional name: 3-chloro-2-(morpholin-4-yl)aniline
• Synonyms: 3-chloro-2-morpholinoaniline; (3-chloro-2-morpholin-4-ylphenyl)amine; 3-Chloro-2-morpholin-4-yl-phenylamine; 3-chloro-2-morpholin-4-ylaniline

Database IDs

• CAS Number: 58785-07-2
• MDL Number: MFCD03821863
• PubChem SID: 160976634
• PubChem CID: 952393

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6352645
• LogD (pH = 7.4): 1.6378746
• Log P: 1.637908
• Molar Refractivity: 59.0663 cm^3
• Polarizability: 21.822342 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.779

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%