2- Fluoro- 4- (methoxycarbonyl) benzoic Acid - CAS 314241-04-8

Catalog:	BB064788
Product Name:	2- Fluoro- 4- (methoxycarbonyl) benzoic Acid
CAS:	314241-04-8
Synonyms:	2-fluoro-4-(methoxycarbonyl)benzoic acid; 2-fluoro-4-methoxycarbonylbenzoic acid; 2-fluoro-4-(methoxycarbonyl)benzoicacid

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-fluoro-4-methoxycarbonylbenzoic acid
Molecular Weight:	198.15
Molecular Formula:	C9H7FO4
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1)C(=O)O)F
InChI:	InChI=1S/C9H7FO4/c1-14-9(13)5-2-3-6(8(11)12)7(10)4-5/h2-4H,1H3,(H,11,12)
InChI Key:	XRXCBKITDLPTEF-UHFFFAOYSA-N

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GHS Hazard Statement:	H302 (66.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.03283686
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	198.03283686
Rotatable Bond Count:	3
Topological Polar Surface Area:	63.6Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4