4-Bromo-2-methylbenzoic acid - CAS 68837-59-2
Catalog: |
BB033644 |
Product Name: |
4-Bromo-2-methylbenzoic acid |
CAS: |
68837-59-2 |
Synonyms: |
Benzoic acid, 4-bromo-2-methyl-; o-Toluic acid, 4-bromo-; 2-Methyl-4-bromobenzoic acid; 4-Bromo-o-toluic acid; NSC 243710 |
IUPAC Name: | 4-bromo-2-methylbenzoic acid |
Molecular Weight: | 215.04 |
Molecular Formula: | C8H7BrO2 |
Canonical SMILES: | CC1=C(C=CC(=C1)Br)C(=O)O |
InChI: | InChI=1S/C8H7BrO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11) |
InChI Key: | RVCJOGNLYVNRDN-UHFFFAOYSA-N |
Boiling Point: | 310.1±30.0°C at 760 mmHg |
Melting Point: | 181-182°C |
Purity: | 95% |
Density: | 1.599±0.06 g/cm3 |
Solubility: | Insoluble in Water |
Appearance: | White to Almost White Powder to Crystal |
Storage: | Store at RT |
MDL: | MFCD00040905 |
LogP: | 2.45570 |
GHS Hazard Statement: | H301 (86.96%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Danger |
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Complexity: | 158 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 213.96294 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 213.96294 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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