1,3,5-tribromo-2-(prop-2-en-1-yloxy)benzene

• ChemBase ID: 146549
• Molecular Formular: C9H7Br3O
• Molecular Mass: 370.86328
• Monoisotopic Mass: 367.80470084
• SMILES: C=CCOc1c(cc(cc1Br)Br)Br
• Canonical SMILES: C=CCOc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C9H7Br3O/c1-2-3-13-9-7(11)4-6(10)5-8(9)12/h2,4-5H,1,3H2
• InChIKey: RZLLIOPGUFOWOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-tribromo-2-(prop-2-en-1-yloxy)benzene
• IUPAC Traditional name: 1,3,5-tribromo-2-(prop-2-en-1-yloxy)benzene
• Synonyms: Allyl 2,4,6-tribromophenyl ether; 2,4,6-三溴苯基烯丙基醚

Database IDs

• CAS Number: 3278-89-5
• EC Number: 221-913-2
• MDL Number: MFCD00017773
• PubChem SID: 24866268; 162240743
• PubChem CID: 76767

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.853082
• LogD (pH = 7.4): 4.853082
• Log P: 4.853082
• Molar Refractivity: 64.5523 cm^3
• Polarizability: 25.191988 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-76 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: Br3C6H2OCH2CH=CH2

DETAILS

Sigma Aldrich - 419664

Packaging
1 kg in glass bottle
250 g in glass bottle