Basic information
- CAS
10602-06-9- Standard SMILES
C#Cc1cccc(C(=O)OC)c1- InChIKey
DDXZMLZQQWVSRX-UHFFFAOYSA-N- Molecular formula
- C10H8O2
- Average molar mass
- 160.17 g/mol
- Monoisotopic mass
- 160.05242949
Names & identifiers
- Preferred name
- 3-Ethynylbenzoic acid methyl ester
- IUPAC
- methyl 3-ethynylbenzoate
- English name
- 3-Ethynyl-benzoic acid methyl ester
- Molecular formula
- C10H8O2
- Molecular weight
- 160.17
Names & synonyms
3-Ethynylbenzoic acid methyl esterRefChem:501533688-935-6Methyl 3-ethynylbenzoate10602-06-93-ETHYNYL-BENZOIC ACID METHYL ESTERMFCD08703579Methyl3-EthynylbenzoateBENZOIC ACID, 3-ETHYNYL-, METHYL ESTERSCHEMBL166803SCHEMBL3851983Methyl 3-ethynylbenzoate, 97%
Show more names
3-(Methoxycarbonyl)phenylacetyleneBenzoic acid, 3-ethynyl-, methyl ester (9CI, ACI)
SCHEMBL30444179DTXSID30460794DDXZMLZQQWVSRX-UHFFFAOYSA-N3-ethinylbenzoic acid methyl esterAKOS006229911AB48503CS-W005738FS-2417
Database identifiers
- CAS
10602-06-9- PubChem CID
- 11275159
- DTXSID
DTXSID30460794- EC Number
- 688-935-6
- Nikkaji
- J692.384D
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 211
Physicochemical properties
- Melting point
- 53.5 · 53.5-55℃
- Boiling point
- 251.1 · 251.1±23.0 °C(Predicted)
- Density
- 1.11 · 1.11±0.1 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- Appearance
- Off-white to brown Solid
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- HS Code
- 2916310090 · 2916310090
Safety & regulation
Safety data
- hs_code
- 2916310090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 3-ethynylbenzoate is a useful research chemical.
Upstream & downstream products
Upstream raw materials
Suppliers75 total
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Related reactions
9 records
Compound notes
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