2-Iodo-4-(trifluoromethyl)benzoic Acid - CAS 54507-44-7

Catalog:	BB028702
Product Name:	2-Iodo-4-(trifluoromethyl)benzoic Acid
CAS:	54507-44-7
Synonyms:	2-iodo-4-(trifluoromethyl)benzoic acid; 2-iodo-4-(trifluoromethyl)benzoic acid

Technical Data

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Computed Properties

IUPAC Name:	2-iodo-4-(trifluoromethyl)benzoic acid
Description:	2-Iodo-4-(trifluoromethyl)benzoic Acid (CAS# 54507-44-7 ) is a useful research chemical.
Molecular Weight:	316.02
Molecular Formula:	C8H4F3IO2
Canonical SMILES:	C1=CC(=C(C=C1C(F)(F)F)I)C(=O)O
InChI:	InChI=1S/C8H4F3IO2/c9-8(10,11)4-1-2-5(7(13)14)6(12)3-4/h1-3H,(H,13,14)
InChI Key:	WCLYLTXCKMZNOH-UHFFFAOYSA-N
Boiling Point:	300.8 °C at 760 mmHg
Density:	2.005 g/cm³
Solubility:	Slightly soluble.
Appearance:	Solid
MDL:	MFCD06408817
LogP:	3.00820

Publication Number	Title	Priority Date
EP-2842937-A1	Amine compound and use thereof for medical purposes	20120423
EP-2842937-B1	Amine compound and use thereof for medical purposes	20120423
JP-6194306-B2	Amine compounds and their pharmaceutical uses	20120423
JP-WO2013161816-A1	Amine compounds and their pharmaceutical uses	20120423
US-2015087620-A1	Amine compound and use thereof for medical purposes	20120423

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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:	229
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	315.92081
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	315.92081
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3