103-82-2
Product Name:
Phenylacetic acid
Formula:
C8H8O2
Synonyms:
α-Toluic acid;α-Tolylic acid;Benzeneacetic acid;PAA;Phenylacetic acid
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Shiny white solid with a floral odor; [Hawley] White crystalline solid; [MSDSonline] |
|---|---|
| Color/Form | Leaflets on distillation in-vacuo; plates, tablets from petroleum ether |
| Odor | Floral odor |
| Taste | Sweet honey-like flavor at high levels; at low levels, it is a sweetner |
| Boiling Point | 265.5 deg at 760 mm Hg |
| Melting Point | 76.7 °C |
| Solubility | In water, 1.73X10+4 mg/L at 25 °C |
| Density | 1.091 at 77 °C/4 °C |
| Vapor Pressure | 0.0038 [mmHg] |
| LogP | log Kow = 1.41 |
| Stability/Shelf Life | Stable under recommended storage conditions. |
| Autoignition Temperature | 543 °C |
| Decomposition | Hazardous decomposition products formed under fire conditions: Carbon oxides |
| Heat of Combustion | -3896.7 to -3910 kJ/mol |
| Heat of Vaporization | 79.1 kJ/mol |
| pH | Aqueous solutions of phenyl acetic acid are weakly acidic. |
| Odor Threshold | Malodorous substance. Off site odor is the primary environmental concern. The odor threshold is undoubtedly very low but is not quantified. |
| Dissociation Constants | pKa = 4.31 |
| Kovats Retention Index | 1251 1240 1269 1252 1233 1230 1236 1212 1236 1236 1236.8 216.16 |
| Other Experimental Properties | Aqueous solution saturated at 25 °C is 0.131N |
| Chemical Classes | Other Classes -> Organic Acids |
SAFETY INFORMATION
| Signal word | Warning |
|---|---|
| Pictogram(s) |
 Exclamation Mark Irritant GHS07 |
| GHS Hazard Statements |
H319:Serious eye damage/eye irritation |
| Precautionary Statement Codes |
P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
| Molecular Weight | 136.15 g/mol |
|---|---|
| XLogP3 | 1.4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Exact Mass | 136.052429494 g/mol |
| Monoisotopic Mass | 136.052429494 g/mol |
| Topological Polar Surface Area | 37.3 Ų |
| Heavy Atom Count | 10 |
| Formal Charge | 0 |
| Complexity | 114 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Phenylacetic acid is a monocarboxylic acid that is toluene in which one of the hydrogens of the methyl group has been replaced by a carboxy group. It has a role as a toxin, a human metabolite, an Escherichia coli metabolite, a plant metabolite, a Saccharomyces cerevisiae metabolite, an EC 6.4.1.1 (pyruvate carboxylase) inhibitor, an Aspergillus metabolite, a plant growth retardant, an allergen and an auxin. It is a monocarboxylic acid, a member of benzenes and a member of phenylacetic acids. It is functionally related to an acetic acid. It is a conjugate acid of a phenylacetate.