4-Amino-3-fluorobenzoic Acid - CAS 455-87-8

Catalog:	BB025936
Product Name:	4-Amino-3-fluorobenzoic Acid
CAS:	455-87-8
Synonyms:	4-amino-3-fluorobenzoic acid; 4-amino-3-fluorobenzoic acid

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Computed Properties

IUPAC Name:	4-amino-3-fluorobenzoic acid
Description:	4-Amino-3-fluorobenzoic Acid (CAS# 455-87-8) is a compound useful in organic synthesis.
Molecular Weight:	155.13
Molecular Formula:	C7H6FNO2
Canonical SMILES:	C1=CC(=C(C=C1C(=O)O)F)N
InChI:	InChI=1S/C7H6FNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
InChI Key:	JSKXHTHMCCDEGD-UHFFFAOYSA-N
Boiling Point:	320.8 °C at 760 mmHg
Density:	1.43 g/cm³
MDL:	MFCD01660374
LogP:	1.68730

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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

Complexity:	163
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	155.0382566
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	155.0382566
Rotatable Bond Count:	1
Topological Polar Surface Area:	63.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1