Basic information
- Standard SMILES
COc1cccc(CC(=O)C(=O)O)c1- InChIKey
QRICSZPYENRNSS-UHFFFAOYSA-N- Molecular formula
- C10H10O4
- Average molar mass
- 194.18 g/mol
- Monoisotopic mass
- 194.0579088
Overview
3-(3-methoxyphenyl)-2-oxopropanoic acid is a 2-oxo monocarboxylic acid. It is functionally related to a pyruvic acid.
Names & identifiers
- Preferred name
- 3-(3-Methoxyphenyl)-2-oxopropanoic acid
- IUPAC
- 3-(3-methoxyphenyl)-2-oxopropanoic acid
- English name
- Benzenepropanoic acid, 3-Methoxy-.alpha.-oxo-
- Molecular formula
- C10H10O4
- Molecular weight
- 194.184
Names & synonyms
3-(3-methoxyphenyl)-2-oxopropanoic acid68262-20-4DTXSID00302692RefChem:274196DTXCID90253826818-634-9MFCD09731950Benzenepropanoic acid, 3-methoxy-.alpha.-oxo-NSC1527103-methoxyphenylpyruvic acidSCHEMBL6670971CHEBI:193989
Show more names
Benzenepropanoic acid, 3-methoxy-α-oxo-
QRICSZPYENRNSS-UHFFFAOYSA-NTCA262203-Methoxy-a-oxo-benzenepropanoic acidAKOS000140178NSC-1527103-(3-methoxyphenyl)-2-oxopropanoicacid3-Methoxy-alpha-oxo-benzenepropanoic AcidSY338737
Database identifiers
- CAS
68262-20-4- PubChem CID
- 290091
- DTXSID
DTXSID00302692- ChEBI
CHEBI:193989- EC Number
- 818-634-9
- Nikkaji
- J964.016I
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Melting point
- 150 °C · 150 °C
- Boiling point
- 342.4 · 342.4±25.0 °C(Predicted)
- Density
- 1.256 · 1.256±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 2.45 · 2.45±0.54(Predicted)
- Appearance
- Light brown to brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 CategoriesSkin Irrit. 2 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Suppliers4 total
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
苏州爱玛特生物科技有限公司0512-56316828 4008675858 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
Additional notes
DefinitionChEBI: 3-(3-methoxyphenyl)-2-oxopropanoic acid is a 2-oxo monocarboxylic acid. It is functionally related to a pyruvic acid.
Related reactions
2 records
Linked notes
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