3-Chloro-2-fluorobenzoic acid - CAS 161957-55-7

Name: 3-Chloro-2-fluorobenzoic acid
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB011800
Product Name:	3-Chloro-2-fluorobenzoic acid
CAS:	161957-55-7
Synonyms:	Benzoic acid, 3-chloro-2-fluoro-; 2-Fluoro-3-chlorobenzoic acid; NSC 190683

Technical Data

IUPAC Name:	3-chloro-2-fluorobenzoic acid
Description:	3-Chloro-2-fluorobenzoic acid, a vital compound employed in the intricate process of pharmaceutical synthesis, plays a pivotal role in the creation of cutting-edge drugs designed to combat a myriad of ailments such as cancer and cardiovascular disorders.
Molecular Weight:	174.56
Molecular Formula:	C7H4ClFO2
Canonical SMILES:	C1=CC(=C(C(=C1)Cl)F)C(=O)O
InChI:	InChI=1S/C7H4ClFO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
InChI Key:	FCSSYEWURMTUSM-UHFFFAOYSA-N
Boiling Point:	278.9±20.0°C at 760 mmHg
Melting Point:	177-180°C
Purity:	≥95%
Density:	1.477±0.06 g/cm3
Solubility:	Soluble in Methanol
Appearance:	White to light yellow crystal powder
Storage:	Store at RT
MDL:	MFCD00042506
LogP:	2.17730

GHS Hazard Statement:	H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

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Complexity:	163
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.9883852
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	173.9883852
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.2