Methyl 4-(bromomethyl)benzoate - CAS 2417-72-3
Catalog: |
BB018353 |
Product Name: |
Methyl 4-(bromomethyl)benzoate |
CAS: |
2417-72-3 |
Synonyms: |
methyl 4-(bromomethyl)benzoate |
IUPAC Name: | methyl 4-(bromomethyl)benzoate |
Description: | Methyl 4-(bromomethyl)benzoate (CAS# 2417-72-3) is an ester derivative of a bromoalkylated benzoic acid. 4-(Bromomethyl)benzoic Acid Methyl Ester is used in the preparation of potential anti-HIV agents. It is also used as a catalyst for rearrangement of benzylthiothiazoline derivatives in the preparation aldose reductase inhibitors. |
Molecular Weight: | 229.07 |
Molecular Formula: | C9H9BrO2 |
Canonical SMILES: | COC(=O)C1=CC=C(C=C1)CBr |
InChI: | InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3 |
InChI Key: | NLWBJPPMPLPZIE-UHFFFAOYSA-N |
Boiling Point: | 130-135 °C (2 mmHg) |
Density: | 1.47 g/cm3 |
MDL: | MFCD00032453 |
LogP: | 2.36810 |
GHS Hazard Statement: | H301 (82.98%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P260, P261, P264, P270, P280, P285, P301+P310, P301+P330+P331, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P310, P321, P330, P342+P311, P363, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
22059049 | 20110901 | Methyl 3,5-dibromo-2-diacetyl-amino-benzoate | Acta crystallographica. Section E, Structure reports online |
21526809 | 20110607 | Stimuli responsive poly(1-[11-acryloylundecyl]-3-methyl-imidazolium bromide): dewetting and nanoparticle condensation phenomena | Langmuir : the ACS journal of surfaces and colloids |
21522741 | 20101204 | 2-Bromo-1-(3-nitro-phen-yl)ethanone | Acta crystallographica. Section E, Structure reports online |
21580918 | 20081004 | (Z)-Methyl 4-[3-(3-oxoquinuclidin-2-yl-idenemeth-yl)-1H-indol-1-ylmeth-yl]benzoate | Acta crystallographica. Section E, Structure reports online |
21201170 | 20080920 | Methyl 2,5-dichloro-benzoate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 151 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 227.97859 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 227.97859 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 26.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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