methyl 4-(bromomethyl)-3-methoxybenzoate

• ChemBase ID: 6440
• Molecular Formular: C10H11BrO3
• Molecular Mass: 259.09654
• Monoisotopic Mass: 257.98915621
• SMILES: c1c(c(cc(c1)C(=O)OC)OC)CBr
• Canonical SMILES: COC(=O)c1ccc(c(c1)OC)CBr
• InChI: InChI=1S/C10H11BrO3/c1-13-9-5-7(10(12)14-2)3-4-8(9)6-11/h3-5H,6H2,1-2H3
• InChIKey: UXSNXOMMJXTFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(bromomethyl)-3-methoxybenzoate
• IUPAC Traditional name: methyl 4-(bromomethyl)-3-methoxybenzoate
• Synonyms: Methyl 4-(bromomethyl)-3-methoxybenzoate; Methyl 4-(bromomethyl)-3-methoxybenzoate; 4-(溴甲基)-3-甲氧基苯甲酸甲酯

Database IDs

• CAS Number: 70264-94-7
• EC Number: 410-310-1
• MDL Number: MFCD00270115
• PubChem SID: 24885623; 160969747
• PubChem CID: 2759828

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5917888
• LogD (pH = 7.4): 2.5917888
• Log P: 2.5917888
• Molar Refractivity: 57.3969 cm^3
• Polarizability: 21.901056 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92-94°C; 92-96 °C; 92-96°C; 94 - 96 °C
• Hydrophobicity(logP): 3.067

Safety Information

• Storage Warning: IRRITANT; Toxic/Irritant
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 38-41-43-50/53
• Safety Statements: 26-36/37/39-60-61
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: >97%; 95%; 97%; 98%
• Empirical Formula (Hill Notation): C10H11BrO3

DETAILS

Sigma Aldrich - 681180

Packaging
1, 5 g in glass bottle