2-Fluoroterephthalic acid

CAT: 0127-PC48471-01Size: 250 mgDry Ice: NoHazardous: No

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CAT#:0127-PC48471-01Size:250 mg

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CAS Number

3906-87-4

Synonyms

2-Fluorobenzene-1,4-dicarboxylic acid

MDL Number

MFCD03407274

Purity

95%

Smiles

OC(=O)c1ccc(C(=O)O)c(F)c1

Chemical Information

2-Fluoroterephthalic acid

CAS Number	3906-87-4
PubChem CID	77511
IUPAC Name	2-fluoroterephthalic acid
Molecular Formula	C8H5FO4
Molecular Weight	184.12
XLogP	1.2
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	228

SMILES

C1=CC(=C(C=C1C(=O)O)F)C(=O)O

InChI

InChI=1S/C8H5FO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChIKey

YUWKPDBHJFNMAD-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 3906-87-4

CID: 77511

Formula: C8H5FO4

MW: 184.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	184.12
XLogP3	1.2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	184.01718680
Monoisotopic Mass	184.01718680
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	228
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
PC1014172-01	2-chloro-6-fluoroterephthalic acid
PC103724-01	2-Bromo-5-Fluoroterephthalic acid
PC49604	2-Bromo-3,6-dimethyl-5-fluoroterephthalic acid
PC1007558-01	2- (2-Pyridyloxy) acetic acid;2,2,2-trifluoroacetic acid
OR1102080-01	2,2'-Sulfinyldiacetic acid
OR1049228-01	2,2-Dimethoxypropanoic acid
PC9834-01	2,2-Difluoropropanoic acid
OR937096-01	2,2-Dimethylbutyric acid
BUP18751	2,2-Dimethylsuccinic acid
OR64743	2,2-Dibromopropanoic acid

Catalog	Name
AL BO 2243-01	2-fluoroterephthalic acid
D3727-70	2,2-Diphenylpentanoic Acid (2,2-Diphenylvaleric Acid)
MBS6054549-01	2-Mercaptophenylacetic Acid (2-Mercaptobenzeneacetic Acid)
TRC-N345640-5G	2-Naphthoic Acid (2-Naphthalenecarboxylic Acid)
A0536-45	2-Acetylthioisobutyric Acid ((2-Acetylthio) -2-methylpropanoic Acid)
MBS6023740-01	2-Acetylthioisobutyric Acid ((2-Acetylthio)-2-methylpropanoic Acid)
AR-V01417-01	Vildagliptin carboxylic acid 2,2,2-trifluoroacetic acid
14633379-250g	Homophthalic acid (2-Carboxyphenylacetic acid)
214461	2-Propylvaleric Acid (Valproic Acid)
FD29145-01	2,2-Dimethylsuccinic acid