AG00DD8B

55805-21-5 | 4-(Difluoromethyl)benzoic acid

AG00DD8B

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CAS Number	55805-21-5
Catalog Number	AG00DD8B(AGN-PC-02YJJ3)
Chemical Name	4-(Difluoromethyl)benzoic acid
IUPAC Name	4-(difluoromethyl)benzoic acid
InChI	InChI=1S/C8H6F2O2/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,7H,(H,11,12)
InChI Key	AVYXJQFZBUXNHB-UHFFFAOYSA-N
MDL Number	MFCD07784270
Molecular Formula	C8H6F2O2
Molecular Weight	172.1288
SMILES	O=C(O)C1=CC=C(C(F)F)C=C1
Synonyms	4-(difluoromethyl)benzoic acid, 55805-21-5, Benzoic acid, 4-(difluoromethyl)-, SCHEMBL315097, AC1Q734W, CTK5A4214, DTXSID90609561, AVYXJQFZBUXNHB-UHFFFAOYSA-N, ZINC8698360, MFCD07784270, SBB088588, 4-[bis(fluoranyl)methyl]benzoic acid, AKOS005762916, MCULE-7512894897, NE25549, BS-13711, EN300-65002, A830819, Z1270403518, 4- BENZOICACID, 4-(Difluoromethyl)-benzoic acid,

Complexity	162
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	172.034g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	172.131g/mol
Monoisotopic Mass	172.034g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
UN Code

Certificate of Analysis

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