3-Fluoro-5-methoxybenzoic Acid - CAS 176548-72-4

Catalog:	BB013233
Product Name:	3-Fluoro-5-methoxybenzoic Acid
CAS:	176548-72-4
Synonyms:	3-fluoro-5-methoxybenzoic acid; 3-fluoro-5-methoxybenzoic acid

Technical Data

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Computed Properties

IUPAC Name:	3-fluoro-5-methoxybenzoic acid
Description:	3-Fluoro-5-methoxybenzoic Acid (CAS# 176548-72-4) is a useful research chemical.
Molecular Weight:	170.14
Molecular Formula:	C8H7FO3
Canonical SMILES:	COC1=CC(=CC(=C1)C(=O)O)F
InChI:	InChI=1S/C8H7FO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4H,1H3,(H,10,11)
InChI Key:	WUHJSLPINVJGPW-UHFFFAOYSA-N
Boiling Point:	278.4 °C at 760 mmHg
Density:	1.307 g/cm³
MDL:	MFCD08235092
LogP:	1.53250

Publication Number	Title	Priority Date
WO-2020154420-A2	Amino acid derivatives for the treatment of inflammatory diseases	20190122
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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	172
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:	1
Isotope Atom Count:	0
Monoisotopic Mass:	170.03792224
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3