(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol

• ChemBase ID: 43750
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: N1c2c(OC(C1)CO)ccc(c2)Cl
• Canonical SMILES: OCC1CNc2c(O1)ccc(c2)Cl
• InChI: InChI=1S/C9H10ClNO2/c10-6-1-2-9-8(3-6)11-4-7(5-12)13-9/h1-3,7,11-12H,4-5H2
• InChIKey: LFQRSXFICPKVRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
• IUPAC Traditional name: (6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol
• Synonyms: (6-chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methanol; (6-Chloro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)-methanol

Database IDs

• CAS Number: 176383-57-6
• MDL Number: MFCD11100217
• PubChem SID: 162048513
• PubChem CID: 10679508

CALCULATED PROPERTIES

• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.617465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0819525
• LogD (pH = 7.4): 1.0904284
• Log P: 1.0905374
• Molar Refractivity: 51.5133 cm^3
• Polarizability: 19.465204 Å^3

PROPERTIES

Physical Property

• Melting Point: 67 - 69 °C; 67-69°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%