Basic information
- CAS
827574-77-6- Standard SMILES
COc1ccc(C#Cc2cccc(C)c2)cc1- InChIKey
QMLXATQAEVBXTM-UHFFFAOYSA-N- Molecular formula
- C16H14O
- Average molar mass
- 222.28 g/mol
- Monoisotopic mass
- 222.10446507
Names & identifiers
- Preferred name
- 1-((4-Methoxyphenyl)ethynyl)-3-methylbenzene
- IUPAC
- 1-methoxy-4-[2-(3-methylphenyl)ethynyl]benzene
- English name
- Benzene, 1-?[2-?(4-?methoxyphenyl)?ethynyl]?-?3-?methyl-
- Molecular formula
- C16H14O
- Molecular weight
- 222.28
Names & synonyms
827574-77-6Benzene, 1-[(4-methoxyphenyl)ethynyl]-3-methyl-1-((4-methoxyphenyl)ethynyl)-3-methylbenzene1-[(4-Methoxyphenyl)ethynyl]-3-methylbenzeneDTXSID70478797Benzene, 1-[2-(4-methoxyphenyl)ethynyl]-3-methyl-
Database identifiers
- CAS
827574-77-6- PubChem CID
- 12158024
- DTXSID
DTXSID70478797- Nikkaji
- J2.141.839K
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 9.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 287
Physicochemical properties
- Melting point
- 43 · 43-45 °C
- Boiling point
- 361.5 · 361.5±35.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
Chemistry & industry
Suppliers1 total
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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