1-(5-bromo-2-hydroxyphenyl)propan-1-one

• ChemBase ID: 79909
• Molecular Formular: C9H9BrO2
• Molecular Mass: 229.07056
• Monoisotopic Mass: 227.97859153
• SMILES: O=C(c1cc(ccc1O)Br)CC
• Canonical SMILES: CCC(=O)c1cc(Br)ccc1O
• InChI: InChI=1S/C9H9BrO2/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,12H,2H2,1H3
• InChIKey: NDXLYRKTHTZXRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromo-2-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 1-(5-bromo-2-hydroxyphenyl)propan-1-one
• Synonyms: 1-(5-Bromo-2-hydroxyphenyl)propan-1-one; 5'-Bromo-2'-hydroxypropiophenone; 1-(5-bromo-2-hydroxyphenyl)propan-1-one; 5′-Bromo-2′-hydroxypropiophenone; 5′-溴-2′-羟基苯丙酮

Database IDs

• CAS Number: 17764-93-1
• MDL Number: MFCD00218577
• PubChem SID: 24884651; 162044672
• PubChem CID: 736409

CALCULATED PROPERTIES

• Acid pKa: 9.696305
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.346589
• LogD (pH = 7.4): 3.344443
• Log P: 3.3466165
• Molar Refractivity: 50.6914 cm^3
• Polarizability: 19.358694 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-80 °C; 76-80°C
• Hydrophobicity(logP): 3.433

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%; null%
• Empirical Formula (Hill Notation): C9H9BrO2

DETAILS

Sigma Aldrich - 663700

Packaging
1, 10 g in glass bottle