2-(2-bromo-4-methoxyphenyl)acetic acid

• ChemBase ID: 142925
• Molecular Formular: C9H9BrO3
• Molecular Mass: 245.06996
• Monoisotopic Mass: 243.97350615
• SMILES: COc1ccc(c(c1)Br)CC(=O)O
• Canonical SMILES: COc1ccc(c(c1)Br)CC(=O)O
• InChI: InChI=1S/C9H9BrO3/c1-13-7-3-2-6(4-9(11)12)8(10)5-7/h2-3,5H,4H2,1H3,(H,11,12)
• InChIKey: XQELSBAAFMYSMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromo-4-methoxyphenyl)acetic acid
• IUPAC Traditional name: (2-bromo-4-methoxyphenyl)acetic acid
• Synonyms: 2-Bromo-4-methoxyphenylacetic acid; 2-(2-BroMo-4-Methoxyphenyl)acetic acid; 2-Bromo-4-methoxyphenylacetic acid; 2-溴-4-甲氧基苯乙酸

Database IDs

• CAS Number: 66916-99-2
• MDL Number: MFCD02664700
• PubChem SID: 24883935; 162237151
• PubChem CID: 3963668

CALCULATED PROPERTIES

• Acid pKa: 3.0082388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.23298633
• LogD (pH = 7.4): -1.2515304
• Log P: 2.2220755
• Molar Refractivity: 51.4516 cm^3
• Polarizability: 19.983027 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127-131 °C(lit.); 127-131°C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-50; 36/37/38
• Safety Statements: 26-37; 60-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319-H400; H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; 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(Br)CH2CO2H

DETAILS

Sigma Aldrich - 653195

Packaging
5, 25 g in glass bottle