3-Bromo-1-adamantaneacetic acid

• CAS: 17768-34-2
• Catalog Number: ACM17768342
• Category: Bromine Series
• Molecular Weight: 273.17
• Molecular Formula: C₁₂H₁₇BrO₂
• Synonyms: 17768-34-2, ZINC00085548, ZINC12368287, 2-[(5S,7R)-3-bromo-1-adamantyl]acetate, 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate, A812287
• IUPAC Name: 2-[(5S,7R)-3-bromo-1-adamantyl]acetate
• SMILES: C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)O
• InChI Key: HFGLWCBEPPFDDJ-LRSDLPTKSA-M
• Boiling Point: 373.3ºC at 760mmHg
• Melting Point: 194-200ºC
• Flash Point: 179.6ºC
• Density: 1.556g/cm³
• Exact Mass: 272.04100
• Hazard Statements: Xi: Irritant
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Safety Description: 26

Custom Q&A

What is the molecular formula of 3-Bromo-1-adamantaneacetic acid?

The molecular formula of 3-Bromo-1-adamantaneacetic acid is C12H17BrO2.

What is the molecular weight of 3-Bromo-1-adamantaneacetic acid?

The molecular weight of 3-Bromo-1-adamantaneacetic acid is 273.17 g/mol.

What is the IUPAC name of 3-Bromo-1-adamantaneacetic acid?

The IUPAC name of 3-Bromo-1-adamantaneacetic acid is 2-(3-bromo-1-adamantyl)acetic acid.

What is the InChI of 3-Bromo-1-adamantaneacetic acid?

The InChI of 3-Bromo-1-adamantaneacetic acid is InChI=1S/C12H17BrO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7H2,(H,14,15).

What is the InChIKey of 3-Bromo-1-adamantaneacetic acid?

The InChIKey of 3-Bromo-1-adamantaneacetic acid is HFGLWCBEPPFDDJ-UHFFFAOYSA-N.

What is the canonical SMILEs of 3-Bromo-1-adamantaneacetic acid?

The canonical SMILEs of 3-Bromo-1-adamantaneacetic acid is C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)O.

What is the CAS number of 3-Bromo-1-adamantaneacetic acid?

The CAS number of 3-Bromo-1-adamantaneacetic acid is 17768-34-2.

What is the European Community (EC) number of 3-Bromo-1-adamantaneacetic acid?

The European Community (EC) number of 3-Bromo-1-adamantaneacetic acid is 622-668-8.

What is the XLogP3-AA value of 3-Bromo-1-adamantaneacetic acid?

The XLogP3-AA value of 3-Bromo-1-adamantaneacetic acid is 3.

Is 3-Bromo-1-adamantaneacetic acid a canonicalized compound?

Yes, 3-Bromo-1-adamantaneacetic acid is a canonicalized compound according to PubChem.