1-bromo-3-ethynylbenzene

• ChemBase ID: 88822
• Molecular Formular: C8H5Br
• Molecular Mass: 181.0293
• Monoisotopic Mass: 179.95746216
• SMILES: Brc1cccc(c1)C#C
• Canonical SMILES: C#Cc1cccc(c1)Br
• InChI: InChI=1S/C8H5Br/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
• InChIKey: TZDXNFAAJNEYIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-ethynylbenzene
• IUPAC Traditional name: 1-bromo-3-ethynylbenzene
• Synonyms: 1-Bromo-3-ethynylbenzene; 3-Bromophenylacetylene; 1-Bromo-3-ethynyl-benzene

Database IDs

• CAS Number: 766-81-4
• PubChem SID: 162075726
• PubChem CID: 11480818

CALCULATED PROPERTIES

• Molar Refractivity: 38.8531 cm^3
• Polarizability: 15.642248 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.8928337
• LogD (pH = 7.4): 2.8928337
• Log P: 2.8928337

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 97%