2,6-Difluoromandelic acid

CAT: 0127-PC4115-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-PC4115-01Size:5 g

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CAS Number

207981-50-8

Synonyms

(2,6-Difluorophenyl) (hydroxy) acetic acid

MDL Number

MFCD00061298

Purity

97%

Smiles

OC(C(=O)O)c1c(F)cccc1F

Chemical Information

2,6-Difluoromandelic acid

CAS Number	207981-50-8
PubChem CID	588607
IUPAC Name	2-(2,6-difluorophenyl)-2-hydroxyacetic acid
Molecular Formula	C8H6F2O3
Molecular Weight	188.13
XLogP	1
Topological Polar Surface Area	57.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	188

SMILES

C1=CC(=C(C(=C1)F)C(C(=O)O)O)F

InChI

InChI=1S/C8H6F2O3/c9-4-2-1-3-5(10)6(4)7(11)8(12)13/h1-3,7,11H,(H,12,13)

InChIKey

BMZWDQNFSCPFCG-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 207981-50-8

CID: 588607

Formula: C8H6F2O3

MW: 188.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	188.13
XLogP3	1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	188.02850037
Monoisotopic Mass	188.02850037
Topological Polar Surface Area	57.5 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	188
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC2842A-01	2,4-Difluoromandelic acid
PC4111	2,3-Difluoromandelic acid
PC4114-01	2,5-Difluoromandelic acid
PC2842G-01	3,5-Difluoromandelic acid
PC4116-01	3,4-Difluoromandelic acid
OR310638-01	2,2,6,6-Tetramethylpimelic acid
OR1072848-01	[2,2':6',2''-Terpyridine]-6,6''-dicarboxylic acid
OR83502-01	[2,2'-Binaphthalene]-6,6'-dicarboxylic acid
OR74875-01	2,2'-Bipyridine-6,6'-dicarboxylic Acid
OR72682-01	2,2'-Bipyridine-6,6'-dicarboxylic acid

Catalog	Name
sc-266212	2,6-Difluoromandelic acid
420234-01	2,4-Difluoromandelic acid
sc-225602	2,3-Difluoromandelic acid
sc-266152	2,5-Difluoromandelic acid
sc-226298	3,5-Difluoromandelic acid
sc-266885	3,4-Difluoromandelic acid
sc-476461	2,2,6,6-Tetramethylpimelic Acid
TRC-B386900-50MG	2,2'-Binaphthalene-6,6'-dicarboxylic Acid
FB09359-01	2,2'-Bipyridine-6,6'-dicarboxylic acid
H953814	(±)-2-Hydroxyhexanoic-6,6,6-d3 Acid