2-bromo-2,3-dihydro-1H-inden-1-ol

• ChemBase ID: 74314
• Molecular Formular: C9H9BrO
• Molecular Mass: 213.07116
• Monoisotopic Mass: 211.98367691
• SMILES: OC1C(Cc2ccccc12)Br
• Canonical SMILES: OC1C(Br)Cc2c1cccc2
• InChI: InChI=1S/C9H9BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5H2
• InChIKey: RTESDSDXFLYAKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-2,3-dihydro-1H-inden-1-ol
• IUPAC Traditional name: 2-bromo-2,3-dihydro-1H-inden-1-ol
• Synonyms: 2-Bromo-1-hydroxyindane; 2-Bromo-1-indanol; 2-Bromo-2,3-dihydro-1H-inden-1-ol; 2-Bromo-1-hydroxyindane 98%; 2-BROMO-1-HYDROXYINDANE; Indene bromohydrin; 2-溴-1-吲哚醇; 2-溴-1-茚醇; 2-溴-1-二氢茚醇

Database IDs

• CAS Number: 5400-80-6
• EC Number: 226-442-6
• MDL Number: MFCD00003798
• Beilstein Number: 2046877
• PubChem SID: 162039233; 24890316; 24845874
• PubChem CID: 95444

CALCULATED PROPERTIES

• Acid pKa: 13.4537945
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.215304
• LogD (pH = 7.4): 2.2153034
• Log P: 2.215304
• Molar Refractivity: 47.8507 cm^3
• Polarizability: 18.361551 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-132°C; 129-132 °C; 129-132 °C(lit.); 130-131°C

Safety Information

• Storage Warning: Irritant/Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (GC); 98%; 99%
• Grade: puriss.
• Empirical Formula (Hill Notation): C9H9BrO

DETAILS

MP Biomedicals - 05206790

MP Biomedicals Rare Chemical collection