(1r,3s,5R,7S)-3-bromoadamantane-1-carboxylic acid

• ChemBase ID: 140970
• Molecular Formular: C11H15BrO2
• Molecular Mass: 259.1396
• Monoisotopic Mass: 258.02554172
• SMILES: C1[C@@H]2C[C@@]3(C[C@H]1C[C@](C2)(C3)Br)C(=O)O
• Canonical SMILES: OC(=O)[C@]12C[C@@H]3C[C@H](C1)C[C@](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)/t7-,8+,10+,11-
• InChIKey: DJUDQBVINJIMFO-YDRMRZIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,3s,5R,7S)-3-bromoadamantane-1-carboxylic acid
• IUPAC Traditional name: (1r,3s,5R,7S)-3-bromoadamantane-1-carboxylic acid
• Synonyms: 3-Bromoadamantane-1-carboxylic acid; 3-溴金刚烷-1-羧酸

Database IDs

• CAS Number: 21816-08-0
• MDL Number: MFCD00167820
• PubChem SID: 162235207
• PubChem CID: 713484

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: 146-150 °C

Safety Information

• RTECS: AU4452500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H15BrO2

DETAILS

Sigma Aldrich - 687618

Packaging
1 g in glass bottle