3-Methylcinnamic acid

CAT: 0127-OR350254-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR350254-01Size:5 g

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CAS Number

3029-79-6

MDL Number

MFCD00016844

Purity

=95%

Smiles

Cc1cccc(\C=C\C(=O)O)c1

Chemical Information

3-Methylcinnamic acid

3-methylcinnamic acid is a cinnamic acid having a methyl substituent at the 3-position on the phenyl ring.

CAS Number	3029-79-6
PubChem CID	2063448
IUPAC Name	(E)-3-(3-methylphenyl)prop-2-enoic acid
Molecular Formula	C10H10O2
Molecular Weight	162.18
XLogP	2.5
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Heavy Atom Count	12
Formal Charge	0
Complexity	184

SMILES

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

InChI

InChI=1S/C10H10O2/c1-8-3-2-4-9(7-8)5-6-10(11)12/h2-7H,1H3,(H,11,12)/b6-5+

InChIKey

JZINNAKNHHQBOS-AATRIKPKSA-N

Chemical Structure

2D Structure

CAS: 3029-79-6

CID: 2063448

Formula: C10H10O2

MW: 162.18

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	162.18
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	162.068079557
Monoisotopic Mass	162.068079557
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	184
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
OR18348-01	4-Methylcinnamic acid
PC0366-01	3-Fluoro-4-methylcinnamic acid
PC302056-01	3-Fluoro-5-methylcinnamic acid
BUP18935	4-Methylcinnamic acid
PC302300-01	3-Fluoro-2-methylcinnamic acid
OR911424-01	Alpha-methylcinnamic acid
PC302069	2,3-Difluoro-4-methylcinnamic acid
PC52468-01	4-Fluoro-2-methylcinnamic acid
PC501222	3-Fluoro-5-iodo-4-methylcinnamic acid
PC302624-01	5-Fluoro-2-methylcinnamic acid