2-Phenylbutyric acid - CAS 90-27-7

Name: 2-Phenylbutyric acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB039807
Product Name:	2-Phenylbutyric acid
CAS:	90-27-7
Synonyms:	2-phenylbutanoic acid

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Computed Properties

IUPAC Name:	2-phenylbutanoic acid
Description:	2-Phenylbutyric acid (CAS# 90-27-7) is a useful research chemical compound.
Molecular Weight:	164.20
Molecular Formula:	C10H12O2
Canonical SMILES:	CCC(C1=CC=CC=C1)C(=O)O
InChI:	InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
InChI Key:	OFJWFSNDPCAWDK-UHFFFAOYSA-N
Boiling Point:	270-272 °C
Melting Point:	39-42 °C
Purity:	98 %
Density:	0.62 g/cm³
Solubility:	417 mg/mL
Appearance:	White to yellowish adhering crystals
Storage:	Refrigerator
MDL:	MFCD00002667
LogP:	2.26480

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[51493-02-8]C5H10ClNO
N-Methyl-N-propylcarbamoyl Chloride
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[1006443-01-1]C9H6N4O4
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid
[956439-56-8]C6H5N3O6
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[1018125-51-3]C12H12F3N3O2
2-(6-Ethyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl)acetic acid

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

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EP-3838345-A1	Macrocyclic peptides	20191220
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PMID	Publication Date	Title	Journal
22958974	20121101	Urinary phenylacetylglutamine as dosing biomarker for patients with urea cycle disorders	Molecular genetics and metabolism
22753697	20120701	Synergistic killing of glioblastoma stem-like cells by bortezomib and HDAC inhibitors	Anticancer research
21836606	20120101	PIG7, transactivated by AML1, promotes apoptosis and differentiation of leukemia cells with AML1-ETO fusion gene	Leukemia
22046195	20120101	NBM-HD-1: A Novel Histone Deacetylase Inhibitor with Anticancer Activity	Evidence-based complementary and alternative medicine : eCAM
22558154	20120101	Candidate proteins, metabolites and transcripts in the Biomarkers for Spinal Muscular Atrophy (BforSMA) clinical study	PloS one

Complexity:	148
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	164.083729621
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	164.083729621
Rotatable Bond Count:	3
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3