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Product No: AA9910

3-(2-Hydroxyphenyl)propanoic acid, 95%

Name: 3-(2-Hydroxyphenyl)propanoic acid
Brand: Chempure

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CAS Number

495-78-3

Molecular Weight

166.17

Formula

C9H10O3

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IUPAC name	3-(2-hydroxyphenyl)propanoic acid
canonical smiles	C1=CC=C(C(=C1)CCC(=O)O)O
inchi	InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
inchi key	CJBDUOMQLFKVQC-UHFFFAOYSA-N
molecular formula	C9H10O3
synonyms	3-(2-hydroxyphenyl)propanoic acid 495-78-3 3-(2-Hydroxyphenyl)propionic acid Melilotic acid Benzenepropanoic acid, 2-hydroxy-
Compound Description	3-propanoic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite and a plant metabolite. It is a member of phenols and a monocarboxylic acid. It is functionally related to a propionic acid. It is a conjugate acid of a 3-propanoate. 3-propanoic acid has been reported in Melilotus albus, Melilotus officinalis, and other organisms with data available. See also: Vaccinium myrtillus Leaf .

Computed Properties

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 Å²
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

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	3-(2-hydroxyphenyl)propanoic acid
canonical smiles	C1=CC=C(C(=C1)CCC(=O)O)O
inchi	InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
inchi key	CJBDUOMQLFKVQC-UHFFFAOYSA-N
molecular formula	C9H10O3
synonyms	3-(2-hydroxyphenyl)propanoic acid 495-78-3 3-(2-Hydroxyphenyl)propionic acid Melilotic acid Benzenepropanoic acid, 2-hydroxy-
Compound Description	3-propanoic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite and a plant metabolite. It is a member of phenols and a monocarboxylic acid. It is functionally related to a propionic acid. It is a conjugate acid of a 3-propanoate. 3-propanoic acid has been reported in Melilotus albus, Melilotus officinalis, and other organisms with data available. See also: Vaccinium myrtillus Leaf .

Computed Properties

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 Å²
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

hazard signal	Warning
hazard classes and categories	Skin Irrit. 2 (100%) Eye Irrit. 2A (100%) STOT SE 3 (100%)
precautionary statement codes	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: AA9910

3-(2-Hydroxyphenyl)propanoic acid, 95%

Product No: AA9910

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AA9910

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?