6-bromo-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 77932
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: O1c2c(cc(cc2)Br)CCC1
• Canonical SMILES: Brc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C9H9BrO/c10-8-3-4-9-7(6-8)2-1-5-11-9/h3-4,6H,1-2,5H2
• InChIKey: KPFDABVKWKOIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 6-bromo-3,4-dihydro-2H-1-benzopyran
• Synonyms: 6-bromochroman; 6-Bromo-3,4-dihydro-2H-chromene; 6-Bromochroman 97%

Database IDs

• CAS Number: 3875-78-3
• MDL Number: MFCD10698725
• PubChem SID: 162042773
• PubChem CID: 10856814

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0687842
• LogD (pH = 7.4): 3.0687842
• Log P: 3.0687842
• Molar Refractivity: 48.0546 cm^3
• Polarizability: 18.508648 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82-84°C/0.05mm

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 97%