4-Bromo-3-ethylbenzoic Acid - CAS 741698-92-0
Catalog: |
BB072232 |
Product Name: |
4-Bromo-3-ethylbenzoic Acid |
CAS: |
741698-92-0 |
Synonyms: |
4-Bromo-3-ethylbenzoic acid; Benzoic acid, 4-bromo-3-ethyl-; 4-Bromo-3-ethylbenzoicacid; 4-BROMO-3-ETHYL-BENZOIC ACID |
IUPAC Name: | 4-bromo-3-ethylbenzoic acid |
Molecular Weight: | 229.07 |
Molecular Formula: | C9H9BrO2 |
Canonical SMILES: | CCC1=C(C=CC(=C1)C(=O)O)Br |
InChI: | InChI=1S/C9H9BrO2/c1-2-6-5-7(9(11)12)3-4-8(6)10/h3-5H,2H2,1H3,(H,11,12) |
InChI Key: | ACIPPYAWWAWDOL-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 |
Signal Word: | Warning |
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: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 227.97859 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 37.3Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.9 |
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