methyl 3,5-dibromo-4-methylbenzoate

• ChemBase ID: 89195
• Molecular Formular: C9H8Br2O2
• Molecular Mass: 307.96662
• Monoisotopic Mass: 305.8891035
• SMILES: O=C(c1cc(c(c(c1)Br)C)Br)OC
• Canonical SMILES: COC(=O)c1cc(Br)c(c(c1)Br)C
• InChI: InChI=1S/C9H8Br2O2/c1-5-7(10)3-6(4-8(5)11)9(12)13-2/h3-4H,1-2H3
• InChIKey: SRLAXDDPVYZYNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3,5-dibromo-4-methylbenzoate
• IUPAC Traditional name: methyl 3,5-dibromo-4-methylbenzoate
• Synonyms: Methyl 3,5-dibromo-4-methylbenzoate; Methyl 3,5-dibromo-4-methylbenzoate; 3,5-Dibromo-4-methylbenzoic acid methyl ester; 3,5-二溴-4-甲基苯甲酸甲酯

Database IDs

• CAS Number: 74896-66-5
• MDL Number: MFCD00010729
• Beilstein Number: 2580945
• PubChem SID: 162076078; 24858162
• PubChem CID: 624016

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0276494
• LogD (pH = 7.4): 4.0276494
• Log P: 4.0276494
• Molar Refractivity: 58.3701 cm^3
• Polarizability: 22.433157 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90°C; 86-90°C; 88-90 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• 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: 98%
• Linear Formula: Br2C6H2(CH3)CO2CH3

DETAILS

Sigma Aldrich - 301051

Packaging
5 g in glass bottle