4-(2-bromoethyl)-1,2-dimethoxybenzene

• ChemBase ID: 142532
• Molecular Formular: C10H13BrO2
• Molecular Mass: 245.11302
• Monoisotopic Mass: 244.00989166
• SMILES: COc1ccc(cc1OC)CCBr
• Canonical SMILES: BrCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C10H13BrO2/c1-12-9-4-3-8(5-6-11)7-10(9)13-2/h3-4,7H,5-6H2,1-2H3
• InChIKey: LTAGXVMHLFYRNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-bromoethyl)-1,2-dimethoxybenzene
• IUPAC Traditional name: 4-(2-bromoethyl)-1,2-dimethoxybenzene
• Synonyms: 2-Methoxy-4-(2-bromoethyl)anisole; 3,4-Dimethoxy-1-(2-bromoethyl)benzene; 3,4-Dimethoxyphenethyl bromide; 2-甲氧基-4-(2-溴乙基)苯甲醚; 3,4-二甲氧基-1-(2-溴乙基)苯; 3,4-二甲氧基苯乙基溴

Database IDs

• CAS Number: 40173-90-8
• MDL Number: MFCD07369769
• PubChem SID: 162236760; 24883976
• PubChem CID: 11470602

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.719302
• LogD (pH = 7.4): 2.719302
• Log P: 2.719302
• Molar Refractivity: 56.5898 cm^3
• Polarizability: 21.677282 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52-56 °C(lit.)
• Boiling Point: 130-131 °C/3 mmHg(lit.)
• Flash Point: >109 °C; >228.2 °F

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36-50
• Safety Statements: 26-36/37-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319-H400
• GHS Precautionary statements: P273-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%
• Linear Formula: H3COC6H3(OCH3)CH2CH2Br

DETAILS

Sigma Aldrich - 653675

Packaging
1, 5 g in glass bottle