4-Chloro-3-methoxybenzoic acid - CAS 85740-98-3
Catalog: |
BB037709 |
Product Name: |
4-Chloro-3-methoxybenzoic acid |
CAS: |
85740-98-3 |
Synonyms: |
Benzoic acid, 4-chloro-3-methoxy-; 3-Methoxy-4-chlorobenzoic acid |
IUPAC Name: | 4-chloro-3-methoxybenzoic acid |
Molecular Weight: | 186.59 |
Molecular Formula: | C8H7ClO3 |
Canonical SMILES: | COC1=C(C=CC(=C1)C(=O)O)Cl |
InChI: | InChI=1S/C8H7ClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4H,1H3,(H,10,11) |
InChI Key: | OXUUNDMDOOXPKY-UHFFFAOYSA-N |
Boiling Point: | 325.4±22.0°C at 760 mmHg |
Melting Point: | 210-212°C |
Purity: | ≥95% |
Density: | 1.352±0.06 g/cm3 |
Solubility: | Soluble in Cyclohexane, Ethyl Acetate |
Appearance: | White to Almost White Powder to Crystal |
Storage: | Store at RT |
MDL: | MFCD00269640 |
LogP: | 2.04680 |
GHS Hazard Statement: | H301 (95%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P273, P301+P310, P321, P330, P391, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
EP-3632908-A1 | Inhibitors of the yap/taz-tead interaction and their use in the treatment of cancer | 20181002 |
EP-3551633-B1 | Substituted pyrazoloazepin-4-ones and their use as phosphodiesterase inhibitors | 20161212 |
US-2019119200-A1 | Tertiary amides and method of use | 20160406 |
WO-2017177004-A1 | Tertiary amides and method of use | 20160406 |
CN-105732366-A | 3-methoxy-4-chlorobenzoic acid and preparation method thereof | 20160323 |
Complexity: | 172 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 186.0083718 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 186.0083718 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 46.5 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.4 |
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