4-Fluoromandelic acid - CAS 395-33-5

Name: 4-Fluoromandelic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB024019
Product Name:	4-Fluoromandelic acid
CAS:	395-33-5
Synonyms:	2-(4-fluorophenyl)-2-hydroxyacetic acid; 2-(4-fluorophenyl)-2-hydroxyacetic acid

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Computed Properties

IUPAC Name:	2-(4-fluorophenyl)-2-hydroxyacetic acid
Description:	4-Fluoromandelic acid (CAS# 395-33-5) is a useful research chemical.
Molecular Weight:	170.14
Molecular Formula:	C8H7FO3
Canonical SMILES:	C1=CC(=CC=C1C(C(=O)O)O)F
InChI:	InChI=1S/C8H7FO3/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7,10H,(H,11,12)
InChI Key:	RWCMOQXHIDWDDJ-UHFFFAOYSA-N
Boiling Point:	322.4 °C at 760 mmHg
Purity:	97.0 %
Density:	1.425 g/cm³
Appearance:	White crystals
MDL:	MFCD00044402
LogP:	0.94370

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Related Functional Groups

Carbonyl Compounds

[5650-34-0]C9H8O2
Oxiran-2-yl(phenyl)methanone
[959574-98-2]C11H10N2O2
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[70199-62-1]C8H10ClNO
(4-Pyridyl)acetone Hydrochloride
[1018141-88-2]C17H14N4O2
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[1035840-45-9]C14H16N2O4
1-(5-Methoxy-1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
[70912-52-6]C10H13NO4
1,3-Dioxane-4,6-dione,2,2-dimethyl-5-(2-pyrrolidinylidene)-

GHS Hazard Statement:	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]
Precautionary Statement:	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
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2020131895-A1	Substituted heterocycle fused gamma-carbolines synthesis	20181217
WO-2020131911-A1	Substituted heterocycle fused gamma-carbolines synthesis	20181217
CN-113195450-A	Synthesis of substituted heterocycle fused gamma-carbolines	20181217
CN-113227045-A	Synthesis of substituted heterocycle fused gamma-carbolines	20181217
EP-3898580-A1	Substituted heterocycle fused gamma-carbolines synthesis	20181217

PMID	Publication Date	Title	Journal
14744948	20040201	The metabolic disposition of aprepitant, a substance P receptor antagonist, in rats and dogs	Drug metabolism and disposition: the biological fate of chemicals
11317345	20010515	Discrimination in resolving systems. VI. Comparison of the diastereomers of deoxyephedrinium and ephedrinium 4'-fluoromandelates	Chirality

Complexity:	164
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	170.03792224
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	170.03792224
Rotatable Bond Count:	2
Topological Polar Surface Area:	57.5
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7