3-Fluoro-4-methylcinnamic acid

CAT: 0127-PC0366-01Size: 1 gDry Ice: NoHazardous: No

1 / 1

CAT#:0127-PC0366-01Size:1 g

Selected

24/48H Stock Items & 2 to 6 Weeks non Stock Items.

Quick Request Actions

CAS Number

261951-72-8

MDL Number

MFCD01631413

Purity

98%

Smiles

Cc1ccc(\C=C\C(=O)O)cc1F

Chemical Information

3-Fluoro-4-methylcinnamic acid

CAS Number	261951-72-8
PubChem CID	5708478
IUPAC Name	(E)-3-(3-fluoro-4-methylphenyl)prop-2-enoic acid
Molecular Formula	C10H9FO2
Molecular Weight	180.17
XLogP	2.3
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	13
Formal Charge	0
Complexity	213

SMILES

CC1=C(C=C(C=C1)/C=C/C(=O)O)F

InChI

InChI=1S/C10H9FO2/c1-7-2-3-8(6-9(7)11)4-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-4+

InChIKey

DVZABKDWMCAVGE-SNAWJCMRSA-N

Chemical Structure

2D Structure

CAS: 261951-72-8

CID: 5708478

Formula: C10H9FO2

MW: 180.17

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	180.17
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	180.05865769
Monoisotopic Mass	180.05865769
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	213
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
PC302064-01	4-Fluoro-3-methylcinnamic acid
PC52468-01	4-Fluoro-2-methylcinnamic acid
PC408268-01	2-Fluoro-4-methylcinnamic acid
PC302056-01	3-Fluoro-5-methylcinnamic acid
PC408267	2-Fluoro-3-methylcinnamic acid
PC302300-01	3-Fluoro-2-methylcinnamic acid
PC501222	3-Fluoro-5-iodo-4-methylcinnamic acid
OR18348-01	4-Methylcinnamic acid
BUP18935	4-Methylcinnamic acid
OR350254-01	3-Methylcinnamic acid

Catalog	Name
sc-313038	3-Fluoro-4-methylcinnamic acid
425553-01	3-Fluoro-2-methylcinnamic Acid
TRC-M304968-50G	4-Methylcinnamic Acid
HY-78087-01	3-Methylcinnamic acid
sc-307480	2-Chloro-6-fluoro-3-methylcinnamic acid
HY-W015399R-01	4-Methylcinnamic acid (Standard)
FD66125-01	3,4-Dimethoxy-2-methylcinnamic acid
sc-239164	α-Methylcinnamic acid
M14470-01	A-Methylcinnamic Acid
sc-232884	4-Methylcinnamic acid, predominantly trans