4-(2-bromoethyl)phenol

• ChemBase ID: 144487
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1cc(ccc1CCBr)O
• Canonical SMILES: BrCCc1ccc(cc1)O
• InChI: InChI=1S/C8H9BrO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6H2
• InChIKey: DYYVTFCYVZEQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)phenol
• IUPAC Traditional name: 4-(2-bromoethyl)phenol
• Synonyms: 2-(4-Hydroxyphenyl)-1-bromoethane; 4-(2-Bromoethyl)phenol; 4-Hydroxy-1-(2-bromoethyl)benzene; 4-Hydroxyphenethyl bromide; 2-(4-羟基苯基)-1-溴乙烷; 4-(2-溴乙基)苯酚; 4-羟基-1-(2-溴乙基)苯; 4-羟基苯乙基溴

Database IDs

• CAS Number: 14140-15-9
• EC Number: 237-989-5
• MDL Number: MFCD00129679
• PubChem SID: 24883684; 162238701
• PubChem CID: 84221

CALCULATED PROPERTIES

• Acid pKa: 10.264025
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7310717
• LogD (pH = 7.4): 2.7304888
• Log P: 2.731079
• Molar Refractivity: 45.6443 cm^3
• Polarizability: 17.235012 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-92 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C8H9BrO

DETAILS

Sigma Aldrich - 652024

Packaging
1, 10 g in glass bottle