p-Methoxyphenylpropionic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
942-54-1- Standard SMILES
COc1ccc(C(C)C(=O)O)cc1- InChIKey
KBDLTYNZHQRMQC-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Overview
structure in first source
Names & identifiers
- Preferred name
- p-Methoxyphenylpropionic acid
- IUPAC
- 2-(4-methoxyphenyl)propanoic acid
- English name
- 2-(4-methoxyphenyl)propanoic acid
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
p-methoxyphenylpropionic acidRefChem:844532-(4-Methoxyphenyl)propanoic acid942-54-1MFCD00969551Benzeneacetic acid, 4-methoxy-a-methyl-2-(4-methoxyphenyl)-propionic acidPropanoic acid, 2-(4-methoxyphenyl)2-(4-Methoxyphenyl)propanoicacid2-(p-Methoxyphenyl)propionic acid2-(4-Methoxyphenyl)propionic AcidNSC85712
Show more names
Benzeneacetic acid, 4-methoxy-α-methyl-
Benzeneacetic acid, 4-methoxy-alpha-methyl-p-Methoxyphenylpropionsaure4-methoxyphenylpropionic acidSCHEMBL350067CHEMBL370087orb3026166(4-methoxyphenyl)propionic acidSCHEMBL27773819
Database identifiers
- CAS
942-54-1- PubChem CID
- 257576
- DTXSID
DTXSID70292819- ChEMBL
CHEMBL370087- EC Number
- 829-373-5
- Nikkaji
- J27.555G
Properties
Computed structural propertiesFilling in
- XLogP
- 1.9
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 55 · 55-57 °C(Solv: benzene (71-43-2); ligroine (8032-32-4))
- Boiling point
- 309.4 · 309.4±25.0 °C(Predicted)
- Density
- 1.139 · 1.139±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.49 · 4.49±0.10(Predicted)
- Appearance
- Off-white to light yellow Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H302-H319
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H302-H319
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Applications
Uses2-(4-methoxyphenyl)propanoic Acid is a reagent used in the preparation of nonphenolic inhibitors for catechol O-methyltransferase which may be used in the treatment of neurological disorders.
Upstream & downstream products
Downstream products
Related reactions
38 records
Compound notes
Loading…