621-54-5
Product Name:
3-(3-HYDROXYPHENYL)PROPIONIC ACID
Formula:
C9H10O3
Synonyms:
3-(3-Hydroxyphenyl)propanoic acid;NSC 33135;NSC 39468
Inquiry
CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Solid |
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Collision Cross Section | 136.11 Ų [M-H]- [CCS Type: DT, Method: single field calibrated with Agilent tune mix (Agilent)] |
SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H303:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation |
Precautionary Statement Codes |
P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P304+P340:IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. P405:Store locked up. |
COMPUTED DESCRIPTORS
Molecular Weight | 166.17 g/mol |
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XLogP3 | 1.4 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 3 |
Rotatable Bond Count | 3 |
Exact Mass | 166.062994177 g/mol |
Monoisotopic Mass | 166.062994177 g/mol |
Topological Polar Surface Area | 57.5 Ų |
Heavy Atom Count | 12 |
Formal Charge | 0 |
Complexity | 156 |
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
3-(3-hydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid carrying a 3-hydroxyphenyl substituent at C-3. It has a role as a human xenobiotic metabolite and an Escherichia coli metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(3-hydroxyphenyl)propanoate.