3-Fluorobenzoic acid - CAS 455-38-9

Name: 3-Fluorobenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	3-fluorobenzoic acid
Description:	3-Fluorobenzoic acid (CAS# 455-38-9) is a compound useful in organic synthesis.
Molecular Weight:	140.11
Molecular Formula:	C7H5FO2
Canonical SMILES:	C1=CC(=CC(=C1)F)C(=O)O
InChI:	InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChI Key:	MXNBDFWNYRNIBH-UHFFFAOYSA-N
Boiling Point:	251.1 °C at 760 mmHg
Melting Point:	121-125 °C
Density:	1.474 g/cm³
Appearance:	White to light yellow crystal powder
Storage:	Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00002489
LogP:	1.52390
Vapor Pressure:	0.05 [mmHg]

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (14.04%): 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

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PMID	Publication Date	Title	Journal
22101783	20120701	Isolation and characterization of a Rhodococcus strain able to degrade 2-fluorophenol	Applied microbiology and biotechnology
22259322	20120101	Aqua-(3-fluoro-benzoato-κO)(3-fluoro-benzoato-κO,O')(1,10-phenanthroline-κN,N')cobalt(II)	Acta crystallographica. Section E, Structure reports online
21906639	20111210	Generation of a catR deficient mutant of P. putida KT2440 that produces cis, cis-muconate from benzoate at high rate and yield	Journal of biotechnology
22010634	20111101	Enzymes involved in the anaerobic degradation of meta-substituted halobenzoates	Molecular microbiology
21754295	20110501	Aqua-bis-(3-fluoro-benzoato-κO)(1,10-phenanthroline-κN,N')copper(II)	Acta crystallographica. Section E, Structure reports online

Complexity:	136
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.02735756
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	140.02735756
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2