2,4-Dichlorocinnamic acid

CAT: 0926-FD64226-02Size: 100 gDry Ice: NoHazardous: No

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CAT#:0926-FD64226-02Size:100 g

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CAS Number

1201-99-6

MDL Number

MFCD00004373

Smiles

C1=CC (=C (C=C1Cl) Cl) /C=C/C (=O) O

Molecular Formula

C9H6Cl2O2

Molecular Weight

217.05 g/mol

Controlled

Chemical Information

2,4-Dichlorocinnamic acid

structure in first source

CAS Number	1201-99-6
PubChem CID	14546
IUPAC Name	3-(2,4-dichlorophenyl)prop-2-enoic acid
Molecular Formula	C9H6Cl2O2
Molecular Weight	217.05
XLogP	3
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	216

SMILES

C1=CC(=C(C=C1Cl)Cl)C=CC(=O)O

InChI

InChI=1S/C9H6Cl2O2/c10-7-3-1-6(8(11)5-7)2-4-9(12)13/h1-5H,(H,12,13)

InChIKey

MEBWABJHRAYGFW-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1201-99-6

CID: 14546

Formula: C9H6Cl2O2

MW: 217.05

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	217.05
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	215.9744848
Monoisotopic Mass	215.9744848
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	216
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	1
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FD67762-01	2,3-Dichlorocinnamic acid
FD67716-01	2,5-Dichlorocinnamic acid
FD63543-01	2,6-Dichlorocinnamic acid
VAA59547-01	Trans-2,5-Dichlorocinnamic acid
PMB39907-01	2,2-Dimethyl-4,4,4-trifluorobutanoic acid
AAA86672-01	2,2,4-Trimethylpentanoic acid
ABC55269	2,2′-Diamino-4,4′-stilbenedicarboxylic acid
FB03448-01	2,2'-Bipyridine-4,4'-dicarboxylic acid
LLC98856-01	4,4-Difluoro-2,2-dimethylbutanoic acid
IDA70116-01	Lithocholic acid-2,2,4,4-d4

Catalog	Name
OR80734-01	2,4-Dichlorocinnamic acid
sc-229496	Trans-2,4-Dichlorocinnamic acid
sc-226222	3,4-Dichlorocinnamic acid
420793-01	2,6-Dichlorocinnamic acid
419633-01	2,3-Dichlorocinnamic acid
D14368-01	3,4-Dichlorocinnamic acid 97%
D14365-01	2,6-Dichlorocinnamic Acid 99%
sc-296576A	Trans-2,5-Dichlorocinnamic Acid
OR29254-01	3,5-Dichlorocinnamic acid
OR350156-01	2,6-Dichlorocinnamic Acid, predominantly trans