(5-bromo-1H-indol-2-yl)methanol

• ChemBase ID: 34208
• Molecular Formular: C9H8BrNO
• Molecular Mass: 226.06992
• Monoisotopic Mass: 224.97892588
• SMILES: [nH]1c(cc2c1ccc(c2)Br)CO
• Canonical SMILES: OCc1cc2c([nH]1)ccc(c2)Br
• InChI: InChI=1S/C9H8BrNO/c10-7-1-2-9-6(3-7)4-8(5-12)11-9/h1-4,11-12H,5H2
• InChIKey: ZIUDOZPLPNFTMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-bromo-1H-indol-2-yl)methanol
• IUPAC Traditional name: (5-bromo-1H-indol-2-yl)methanol
• Synonyms: (5-Bromo-1H-indol-2-yl)methanol; 5-Bromo-1H-indole-2-methanol; 5-Bromo-2-(hydroxymethyl)indole; (5-Bromo-1H-indol-2-yl)methanol; 5-Bromo-2-(hydroxymethyl)-1H-indole

Database IDs

• CAS Number: 53590-48-0
• MDL Number: MFCD08689788
• PubChem SID: 160997515
• PubChem CID: 13567955

CALCULATED PROPERTIES

• Acid pKa: 14.609585
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9934118
• LogD (pH = 7.4): 1.9934118
• Log P: 1.9934118
• Molar Refractivity: 51.4607 cm^3
• Polarizability: 20.696463 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 108 °C; 104-108°C; 110-115 °C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Purity: >95%; 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H8BrNO

DETAILS

Sigma Aldrich - 736724

Packaging
500 mg in glass bottle