2-Propenoic acid, 2-methyl-3-phenyl-
Basic information
- CAS
1199-77-5- Standard SMILES
CC(=Cc1ccccc1)C(=O)O- InChIKey
XNCRUNXWPDJHGV-UHFFFAOYSA-N- Molecular formula
- C10H10O2
- Average molar mass
- 162.18 g/mol
- Monoisotopic mass
- 162.06807956
Overview
Alpha-Methyl-cinnamic acid is a member of cinnamic acids.
Names & identifiers
- Preferred name
- 2-Propenoic acid, 2-methyl-3-phenyl-
- IUPAC
- 2-methyl-3-phenylprop-2-enoic acid
- English name
- alpha-Methylcinnamic acid
- Molecular formula
- C10H10O2
- Molecular weight
- 162.19
Names & synonyms
2-methyl-3-phenylprop-2-enoic acid2-Propenoic acid, 2-methyl-3-phenyl-ALPHA-METHYL CINNAMIC ACIDmethylcinnamic acidalpha-methyl-cinnamic acidI+/--Methylcinnamic acid(E)-?-Methylcinnamic acidSCHEMBL37034SCHEMBL15821881DTXSID20870863CHEBI:191937XNCRUNXWPDJHGV-UHFFFAOYSA-N
Show more names
(E)-2-Methyl-3-phenylacrylic acidα-Methylcinnamic acid2-Methyl-3-phenylacrylic acidA-METHYLCINNAMIC ACID2M3Bα-MethyLα-Methylciamic acidRARECHEM AL BM 0531α-Methylcinmic acidalpha-Methylcinnamic
BAA895972-Methyl-3-phenyl-2-propenoic aci2-methyl-3-phenyl-prop-2-enoic acidDB-022463M1336
Database identifiers
- CAS
1199-77-5- PubChem CID
- 14541
- DTXSID
DTXSID20870863- ChEBI
CHEBI:191937
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 188
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 79 · 79-81 °C(lit.)
- Boiling point
- 288 °C · 288 °C
- Density
- 1.0281 · 1.0281 (rough estimate)
- refractive index
- 1.6 · 1.6000 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- Crystals or Crystalline Powder
- pka
- 4.82 · 4.82±0.10(Predicted)
- color
- White to yellow
- BRN
- 2042544 · 2042544
- InChI
- InChI=1S/C10H10O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-7H,1H3,(H,11,12)
- InChIKey
- XNCRUNXWPDJHGV-BQYQJAHWSA-N
- SMILES
- C(O)(=O)C(C)=CC1=CC=CC=C1
- LogP
- 2.6 · 2.600
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29163900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
UsesAlpha-methylcinnamic acid
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
25 records
Compound notes
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