3-bromoadamantane-1-carboxylic acid

• ChemBase ID: 58415
• Molecular Formular: C11H15BrO2
• Molecular Mass: 259.1396
• Monoisotopic Mass: 258.02554172
• SMILES: C1C2CC3(CC1(CC(C2)C3)Br)C(=O)O
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)Br
• InChI: InChI=1S/C11H15BrO2/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14/h7-8H,1-6H2,(H,13,14)
• InChIKey: DJUDQBVINJIMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromoadamantane-1-carboxylic acid
• IUPAC Traditional name: 3-bromoadamantane-1-carboxylic acid
• Synonyms: 3-Bromoadamantane-1-carboxylic acid; 3-Bromo-adamantane-1-carboxylic acid; 3-Bromoadamantane-1-carboxylic acid

Database IDs

• CAS Number: 21816-08-0
• MDL Number: MFCD00167820
• PubChem SID: 162063178
• PubChem CID: 30818

CALCULATED PROPERTIES

• Acid pKa: 3.7211752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.82630765
• LogD (pH = 7.4): -0.6921618
• Log P: 2.6046562
• Molar Refractivity: 56.1049 cm^3
• Polarizability: 22.130413 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143-145°C; 146 - 150°C; 146-150°C
• Partition Coefficient: 2.7
• Hydrophobicity(logP): 2.588

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AU4452500
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 95%; 95+%; 97%