Methyl 4-Bromobutyrate - CAS 4897-84-1
Catalog: |
BB026623 |
Product Name: |
Methyl 4-Bromobutyrate |
CAS: |
4897-84-1 |
Synonyms: |
4-bromobutanoic acid methyl ester; methyl 4-bromobutanoate |
IUPAC Name: | methyl 4-bromobutanoate |
Description: | Methyl 4-Bromobutyrate (CAS# 4897-84-1) is a useful research chemical. |
Molecular Weight: | 181.03 |
Molecular Formula: | C5H9BrO2 |
Canonical SMILES: | COC(=O)CCCBr |
InChI: | InChI=1S/C5H9BrO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3 |
InChI Key: | QAWFLJGZSZIZHO-UHFFFAOYSA-N |
Boiling Point: | 186-187 °C |
Density: | 1.434 g/cm3 |
Storage: | Pure form, -20°C, 3 years; 4°C, 2 years; In solvent, -80°C, 6 months; -20°C, 1 month |
MDL: | MFCD00041482 |
LogP: | 1.33450 |
GHS Hazard Statement: | H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21202826 | 20080607 | Methyl 4-[5-(4-fluoro-phen-yl)-4-(pyridin-4-yl)-1H-imidazol-2-ylsulfan-yl]butanoate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 72.8 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 179.97859 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 179.97859 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 26.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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