2-bromo-1H-indene

• ChemBase ID: 69860
• Molecular Formular: C9H7Br
• Molecular Mass: 195.05588
• Monoisotopic Mass: 193.97311222
• SMILES: C1C(=Cc2ccccc12)Br
• Canonical SMILES: BrC1=Cc2c(C1)cccc2
• InChI: InChI=1S/C9H7Br/c10-9-5-7-3-1-2-4-8(7)6-9/h1-5H,6H2
• InChIKey: CCUYEVNCRQDQRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1H-indene
• IUPAC Traditional name: 2-bromo-1H-indene
• Synonyms: 2-Bromoindene; 2-Bromo-1H-indene; 2-Bromoindene; 2-溴化茚

Database IDs

• CAS Number: 10485-09-3
• MDL Number: MFCD06797863
• PubChem SID: 162035585
• PubChem CID: 575586

CALCULATED PROPERTIES

• Acid pKa: 18.467087
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9472733
• LogD (pH = 7.4): 2.9472733
• Log P: 2.9472733
• Molar Refractivity: 47.744 cm^3
• Polarizability: 17.58059 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35 - 37°C; 35-37°C; 35-38°C
• Boiling Point: 127°C/23.3mm
• Hydrophobicity(logP): 3.314

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 98%