8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

• ChemBase ID: 64940
• Molecular Formular: C9H11ClFNO
• Molecular Mass: 203.6411432
• Monoisotopic Mass: 203.05131988
• SMILES: C1CC(c2c(O1)c(ccc2)F)N.Cl
• Canonical SMILES: NC1CCOc2c1cccc2F.Cl
• InChI: InChI=1S/C9H10FNO.ClH/c10-7-3-1-2-6-8(11)4-5-12-9(6)7;/h1-3,8H,4-5,11H2;1H
• InChIKey: CDKWCMPLLLFKBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• IUPAC Traditional name: 8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride
• Synonyms: 8-Fluorochroman-4-amine hydrochloride; 8-fluoro-3,4-dihydro-2H-1-benzopyran-4-amine hydrochloride

Database IDs

• CAS Number: 191608-18-1
• MDL Number: MFCD08544290
• PubChem SID: 162030679
• PubChem CID: 45792175

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8795485
• LogD (pH = 7.4): -0.5856825
• Log P: 1.0322468
• Molar Refractivity: 43.7776 cm^3
• Polarizability: 16.989649 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.241

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%