7-bromoheptanoic acid

• ChemBase ID: 10660
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: BrCCCCCCC(=O)O
• Canonical SMILES: BrCCCCCCC(=O)O
• InChI: InChI=1S/C7H13BrO2/c8-6-4-2-1-3-5-7(9)10/h1-6H2,(H,9,10)
• InChIKey: JLPQXFFMVVPIRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromoheptanoic acid
• IUPAC Traditional name: 7-bromo-heptanoic acid
• Synonyms: 7-Bromoheptanoic acid; omega-BROMOHEPTANOIC ACID

Database IDs

• CAS Number: 30515-28-7
• MDL Number: MFCD00037800
• PubChem SID: 160973967
• PubChem CID: 121723

CALCULATED PROPERTIES

• Acid pKa: 4.049567
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8969186
• LogD (pH = 7.4): -0.7710794
• Log P: 2.3588734
• Molar Refractivity: 43.6378 cm^3
• Polarizability: 16.988867 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27-32°C; 32°C
• Boiling Point: 145°C/03mm; 145°C/3mm

Safety Information

• Storage Warning: Corrosive/Light Sensitive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05213820

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR6483

Radiopharmaceutical precursor