4-Cyanocinnamic acid

CAT: 0926-FC41613-02Size: 50 gDry Ice: NoHazardous: No

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CAT#:0926-FC41613-02Size:50 g

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CAS Number

18664-39-6

MDL Number

MFCD00016845

Smiles

C1=CC (=CC=C1/C=C/C (=O) O) C#N

Molecular Formula

C10H7NO2

Molecular Weight

173.17 g/mol

Controlled

Chemical Information

(2E)-3-(4-Cyanophenyl)-2-propenoic acid

CAS Number	18664-39-6
PubChem CID	735786
IUPAC Name	(E)-3-(4-cyanophenyl)prop-2-enoic acid
Molecular Formula	C10H7NO2
Molecular Weight	173.17
XLogP	1.5
Topological Polar Surface Area	61.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	253

SMILES

C1=CC(=CC=C1/C=C/C(=O)O)C#N

InChI

InChI=1S/C10H7NO2/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-6H,(H,12,13)/b6-5+

InChIKey

USVZQKYCNGNRBV-AATRIKPKSA-N

Chemical Structure

2D Structure

CAS: 18664-39-6

CID: 735786

Formula: C10H7NO2

MW: 173.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	173.17
XLogP3	1.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	173.047678466
Monoisotopic Mass	173.047678466
Topological Polar Surface Area	61.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	253
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FC70296-01	A-Cyanocinnamic acid
FC66231-01	2-Cyanocinnamic acid
FC46306-01	3-Cyanocinnamic acid
FN31014-01	4,4',4''-Nitrilotribenzoic acid
FD54832-01	4,4'-Dibenzoic acid
FD22559-01	4,4'-Dithiobisbenzoic acid
FD164906	4,4-Difluorpentanoic acid
FB62322-01	4,4'-Biphenyldiboronic acid
FB02682-01	4,4'-Biphenyldisulfonic acid
FD99575	4,4-Difluorocyclohexaneacetic acid

Catalog	Name
269495-01	4-Cyanocinnamic acid
HY-W755338-01	4-Chloro-α-cyanocinnamic acid
OR6585-01	Trans-4-Cyanocinnamic acid
sc-268480	α-Cyanocinnamic acid
268553-01	4-Chloro-a-cyanocinnamic acid
sc-505939	4-Benzyloxy-α-cyanocinnamic acid
TRC-C365205-500MG	4-Chloro-alpha-cyanocinnamic Acid
269627-01	3-Cyanocinnamic acid
OR1011520-01	4-Cyanocinnamic Acid Ethyl Ester
OR922724-01	Alpha-cyanocinnamic acid