4-(Pyrimidin-5-yl)benzoic acid

Catalog Number	ACM216959910-2
CAS	216959-91-0
Structure
Synonyms	HPBA
IUPAC Name	4-pyrimidin-5-ylbenzoic acid
Molecular Weight	200.19
Molecular Formula	C11H8N2O2
Canonical SMILES	C1=CC(=CC=C1C2=CN=CN=C2)C(=O)O
InChI	InChI=1S/C11H8N2O2/c14-11(15)9-3-1-8(2-4-9)10-5-12-7-13-6-10/h1-7H,(H,14,15)
InChI Key	CCBKADQVSXLSDN-UHFFFAOYSA-N
Boiling Point	419.5 ºC at 760 mmHg
Melting Point	316-317 ºC
Flash Point	207.5 ºC
Purity	95%
Density	1.302 g/cm³
Complexity	219
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Exact Mass	200.058577502g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Monoisotopic Mass	200.058577502g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	63.1Ų