Benzylmalonic acid

CAT: 0926-FB18395-01Size: 50 gDry Ice: NoHazardous: No

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CAT#:0926-FB18395-01Size:50 g

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CAS Number

616-75-1

Synonyms

2- (Phenylmethyl) propanedioic acid;2-Phenyl-1,1-ethanedicarboxylic acid;2-Benzylmalonic acid

MDL Number

MFCD00004261

Smiles

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

Molecular Formula

C10H10O4

Molecular Weight

194.18 g/mol

Controlled

Chemical Information

Benzylmalonic acid

CAS Number	616-75-1
PubChem CID	12031
IUPAC Name	2-benzylpropanedioic acid
Molecular Formula	C10H10O4
Molecular Weight	194.18
XLogP	1.5
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Heavy Atom Count	14
Formal Charge	0
Complexity	204

SMILES

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

InChI

InChI=1S/C10H10O4/c11-9(12)8(10(13)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)(H,13,14)

InChIKey

JAEJSNFTJMYIEF-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 616-75-1

CID: 12031

Formula: C10H10O4

MW: 194.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	194.18
XLogP3	1.5
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	4
Exact Mass	194.05790880
Monoisotopic Mass	194.05790880
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	204
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
FR11870-01	Ribonucleic acid free acid
HXC53910	Acid-PEG2-SS-PEG2-acid
G-3600-01	D-Glucuronic acid, free acid
HXC88802-01	(3R) -3-Aminodecanoic acid, trifluoroacetic acid
TSA90819-01	Glycosmisic acid
FK74528-01	Kaurenoic acid
FI37886	Isonicotinic acid
FI179943-01	Isodeoxycholic acid
YGA93275-01	Gambogenic acid
YEA13505-01	Uncaric acid

Catalog	Name
003597	Benzylmalonic Acid
B08010-01	Benzylmalonic Acid 98%
OR1071368-01	Acid-apeg6-acid
MBS6083807-01	Medronic Acid (Methylenebiphosphonic Acid, Methylenediphosphonic Acid, Methanebisphosphonic Acid, Methanediphosphonic Acid, MDP)
L2500-01	Lipoic Acid (Thioctic Acid, (±) -α-Lipoic Acid)
041005	Cacodylic Acid (dimethylarsonic acid, dimethylarsinic acid)
O8099-01	Oxalacetic Acid (Oxaloacetic acid)
275335-01	Ethylenediaminediacetic acid dipropionic acid
MBS6036559-01	a-Lipoic Acid (Thioctic Acid)
MBS651473-01	Ambuic acid ((+)-Ambuic acid)