4-Formylbenzoic acid - CAS 619-66-9
Catalog: |
BB031354 |
Product Name: |
4-Formylbenzoic acid |
CAS: |
619-66-9 |
Synonyms: |
4-formylbenzoic acid |
IUPAC Name: | 4-formylbenzoic acid |
Description: | 4-Formylbenzoic acid (CAS# 619-66-9) is a useful research chemical compound. |
Molecular Weight: | 150.13 |
Molecular Formula: | C8H6O3 |
Canonical SMILES: | C1=CC(=CC=C1C=O)C(=O)O |
InChI: | InChI=1S/C8H6O3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H,(H,10,11) |
InChI Key: | GOUHYARYYWKXHS-UHFFFAOYSA-N |
Boiling Point: | 332.6 °C at 760 mmHg |
Melting Point: | 247 °C |
Purity: | 98 % |
Density: | 1.321 g/cm3 |
Solubility: | Slightly soluble in hot water; very soluble in alcohol; soluble in ether and in cholroform |
Appearance: | Yellowish fine crystalline powder |
Storage: | Store in a tightly closed container. Store in a cool, dry area away from incompatible substances. |
MDL: | MFCD00006951 |
LogP: | 1.19730 |
Vapor Pressure: | 0.000375 [mmHg] |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
30926317 | 20190525 | Rabbit dehydrogenase/reductase SDR family member 11 (DHRS11): Its identity with acetohexamide reductase with broad substrate specificity and inhibitor sensitivity, different from human DHRS11 | Chemico-biological interactions |
23079923 | 20121207 | Rational substrate and enzyme engineering of transketolase for aromatics | Organic & biomolecular chemistry |
22904733 | 20120801 | (2,2'-Bipyridine-κ(2)N,N')bis-(4-formyl-benzoato-κO(1))copper(II) | Acta crystallographica. Section E, Structure reports online |
22904736 | 20120801 | Diaqua-bis-(N,N-diethyl-nicotinamide-κN(1))bis-(4-formyl-benzoato-κO(1))zinc | Acta crystallographica. Section E, Structure reports online |
22904752 | 20120801 | Diaqua-bis-(4-formyl-benzoato-κO(1))bis-(nicotinamide-κN(1))cobalt(II) | Acta crystallographica. Section E, Structure reports online |
Complexity: | 157 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 150.031694049 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 150.031694049 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 54.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.8 |
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