AG00I4FN

224584-18-3 | Bicyclo[1.1.1]​pentane-​1-​carboxylic acid, 3-​(trifluoromethyl)​-

AG00I4FN

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CAS Number	224584-18-3
Catalog Number	AG00I4FN(AGN-PC-0N7UYE)
Chemical Name	Bicyclo[1.1.1]​pentane-​1-​carboxylic acid, 3-​(trifluoromethyl)​-
IUPAC Name	3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
InChI	InChI=1S/C7H7F3O2/c8-7(9,10)6-1-5(2-6,3-6)4(11)12/h1-3H2,(H,11,12)
InChI Key	CGISBZCYXGUFNK-UHFFFAOYSA-N
MDL Number	MFCD20544759
Molecular Formula	C7H7F3O2
Molecular Weight	180.1245
SMILES	OC(=O)C12CC(C1)(C2)C(F)(F)F
Synonyms	3-(trifluoromethyl)bicyclo[1.1.1]pentane-1-carboxylic acid, 224584-18-3, Bicyclo[1.1.1]?pentane-?1-?carboxylic acid, 3-?(trifluoromethyl)?-, SCHEMBL17582356, Bicyclo[1.1.1]pentane-1-carboxylic acid, 3-(trifluoromethyl)-, KS-000006CS, MFCD20544759, ZINC39116819, AKOS022191639, NE60466, SB22182, AS-53871, CS-0049792, Z2327131591, 3-(Trifluoromethyl)-bicyclo[1.1.1]pentane-1-carboxylic acid, Bicyclo[1.1.1]entane-1-arboxylic acid, 3-(trifluoromethyl)-, CID10631207, 1-(trifluoromethyl)bicyclo[1.1.1]pentane-3-carboxylic Acid,

Complexity	236
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	180.04g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	180.126g/mol
Monoisotopic Mass	180.04g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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