3-Fluoro-4-(methoxycarbonyl)benzoic acid - CAS 161796-11-8
Catalog: |
BB054571 |
Product Name: |
3-Fluoro-4-(methoxycarbonyl)benzoic acid |
CAS: |
161796-11-8 |
Synonyms: |
Methyl 4-carboxy-2-fluorobenzoate; 1,4-Benzenedicarboxylic acid, 2-fluoro-, 1-methyl ester; 2-Fluoroterephthalic acid 1-methyl ester |
IUPAC Name: | 3-fluoro-4-methoxycarbonylbenzoic acid |
Molecular Weight: | 198.15 |
Molecular Formula: | C9H7FO4 |
Canonical SMILES: | COC(=O)C1=C(C=C(C=C1)C(=O)O)F |
InChI: | InChI=1S/C9H7FO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12) |
InChI Key: | BHCZVQVKEQQOAN-UHFFFAOYSA-N |
Boiling Point: | 344.6±32.0 °C at 760 mmHg |
Melting Point: | 210-211°C |
Density: | 1.375±0.06 g/cm3 |
Complexity: | 241 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 198.03283686 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 198.03283686 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 63.6 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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