2-(bromomethyl)-3,4-dihydro-2H-1-benzopyran

• ChemBase ID: 64550
• Molecular Formular: C10H11BrO
• Molecular Mass: 227.09774
• Monoisotopic Mass: 225.99932697
• SMILES: O1c2c(CCC1CBr)cccc2
• Canonical SMILES: BrCC1CCc2c(O1)cccc2
• InChI: InChI=1S/C10H11BrO/c11-7-9-6-5-8-3-1-2-4-10(8)12-9/h1-4,9H,5-7H2
• InChIKey: FQPRCEFOQRTXQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(bromomethyl)-3,4-dihydro-2H-1-benzopyran
• IUPAC Traditional name: 2-(bromomethyl)-3,4-dihydro-2H-1-benzopyran
• Synonyms: 2-Bromomethylchroman; 2-(Bromomethyl)-3,4-dihydro-2H-chromene; 2-(Bromomethyl)-3,4-dihydro-2H-1-benzopyran; 2-(Bromomethyl)chroman

Database IDs

• CAS Number: 852181-00-1
• MDL Number: MFCD09800599
• PubChem SID: 162030289
• PubChem CID: 44118257

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2097838
• LogD (pH = 7.4): 3.2097838
• Log P: 3.2097838
• Molar Refractivity: 52.4288 cm^3
• Polarizability: 20.23517 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%