methyl 3-bromopropanoate

• ChemBase ID: 108675
• Molecular Formular: C4H7BrO2
• Molecular Mass: 167.00118
• Monoisotopic Mass: 165.96294146
• SMILES: COC(=O)CCBr
• Canonical SMILES: COC(=O)CCBr
• InChI: InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
• InChIKey: KQEVIFKPZOGBMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromopropanoate
• IUPAC Traditional name: methyl 3-bromopropanoate
• Synonyms: 3-Bromopropionic acid methyl ester; METHYL β-BROMOPROPIONATE; Methyl 3-bromopropionate; methyl 3-bromopropanoate; 3-溴丙酸甲酯

Database IDs

• CAS Number: 3395-91-3
• EC Number: 222-247-5
• MDL Number: MFCD00000250
• Beilstein Number: 1742949
• PubChem SID: 162095514; 24854554; 24850984
• PubChem CID: 76934

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.88240016
• LogD (pH = 7.4): 0.88240016
• Log P: 0.88240016
• Molar Refractivity: 29.8489 cm^3
• Polarizability: 11.859339 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 175°C
• Boiling Point: 58-60°C/12mm; 64-66 °C/18 mmHg(lit.)
• Flash Point: 167 °F; 75 °C; 75°C(167°F)
• Density: 1.53 g/mL at 25 °C(lit.); 1.530
• Refractive Index: 1.4580; n20/D 1.458(lit.); n20/D 1.459
• Hydrophobicity(logP): 0.914

Safety Information

• RTECS: UA2451790
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335-H227; H302-H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥98.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: BrCH2CH2COOCH3

DETAILS

MP Biomedicals - 05208281

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 242373

Packaging
5, 25, 100 g in glass bottle