Methyl 2-Amino-4,5-difluorobenzoate - CAS 207346-42-7

Catalog:	BB016238
Product Name:	Methyl 2-Amino-4,5-difluorobenzoate
CAS:	207346-42-7
Synonyms:	2-amino-4,5-difluorobenzoic acid methyl ester; methyl 2-amino-4,5-difluorobenzoate

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Computed Properties

IUPAC Name:	methyl 2-amino-4,5-difluorobenzoate
Description:	Methyl 2-Amino-4,5-difluorobenzoate (CAS# 207346-42-7) is a useful research chemical.
Molecular Weight:	187.14
Molecular Formula:	C8H7F2NO2
Canonical SMILES:	COC(=O)C1=CC(=C(C=C1N)F)F
InChI:	InChI=1S/C8H7F2NO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,11H2,1H3
InChI Key:	VIAQNTRKUPBQKR-UHFFFAOYSA-N
Boiling Point:	274.1 °C at 760 mmHg
Density:	1.355 g/cm³
MDL:	MFCD09264511
LogP:	1.91480

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GHS Hazard Statement:	H302 (100%): 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

Complexity:	201
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	187.04448479
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	187.04448479
Rotatable Bond Count:	2
Topological Polar Surface Area:	52.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8