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621-54-5

621-54-5 structural image
Product Name: 3-(3-HYDROXYPHENYL)PROPIONIC ACID
Formula: C9H10O3
Synonyms: 3-(3-Hydroxyphenyl)propanoic acid;NSC 33135;NSC 39468
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CHEMICAL AND PHYSICAL PROPERTIES

Physical Description Solid
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
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
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.