Methyl 4-Bromo-2-methylbenzoate - CAS 99548-55-7
Catalog: |
BB042306 |
Product Name: |
Methyl 4-Bromo-2-methylbenzoate |
CAS: |
99548-55-7 |
Synonyms: |
4-bromo-2-methylbenzoic acid methyl ester; methyl 4-bromo-2-methylbenzoate |
IUPAC Name: | methyl 4-bromo-2-methylbenzoate |
Description: | Methyl 4-Bromo-2-methylbenzoate (CAS# 99548-55-7) is a useful research chemical. |
Molecular Weight: | 229.07 |
Molecular Formula: | C9H9BrO2 |
Canonical SMILES: | CC1=C(C=CC(=C1)Br)C(=O)OC |
InChI: | InChI=1S/C9H9BrO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,1-2H3 |
InChI Key: | CYEXEOXALMJXDI-UHFFFAOYSA-N |
Boiling Point: | 273.627 °C at 760 mmHg |
Density: | 1.434 g/cm3 |
MDL: | MFCD09954957 |
LogP: | 2.54410 |
GHS Hazard Statement: | H302 (100%): 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 |
Publication Number | Title | Priority Date |
WO-2021174046-A1 | Gpr40 agonists | 20200228 |
CN-111217834-A | Nitroxide derivatives of ROCK kinase inhibitors | 20200221 |
AU-2020403705-A1 | Nitroxide derivative of rock kinase inhibitor | 20200221 |
EP-3901156-A1 | Nitrooxyderivative of rock kinase inhibitor | 20200221 |
WO-2021164351-A1 | Nitrooxyderivative of rock kinase inhibitor | 20200221 |
Complexity: | 170 |
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: | 2 |
Topological Polar Surface Area: | 26.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.4 |
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