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A-Methylcinnamic Acid

CAT: 0286-M14470-01Size: 25 gDry Ice: NoHazardous: No
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CAT#:0286-M14470-01Size:25 g
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CAS Number
1199-77-5
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00002652
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H320 Causes eye irritation; H332 Harmful if inhaled.
DOT Name
Not D.O.T.-Regulated
Precautions
P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

alpha-Methylcinnamic acid

inhibits type 5 17beta-HSD; structure in first source

CAS Number1199-77-5
PubChem CID637817
IUPAC Name(E)-2-methyl-3-phenylprop-2-enoic acid
Molecular FormulaC10H10O2
Molecular Weight162.18
XLogP2.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity188
SMILES
C/C(=C\C1=CC=CC=C1)/C(=O)O
InChI
InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)/b8-7+
InChIKey
XNCRUNXWPDJHGV-BQYQJAHWSA-N
Chemical Structure
2D Structure
2D structure of alpha-Methylcinnamic acid
CAS: 1199-77-5
CID: 637817
Formula: C10H10O2
MW: 162.18
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight162.18
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass162.068079557
Monoisotopic Mass162.068079557
Topological Polar Surface Area37.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity188
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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