Basic information
- CAS
2717-42-2- Standard SMILES
Cc1cc(C)c2ccccc2c1C- InChIKey
JCNGSJUYPCVGAM-UHFFFAOYSA-N- Molecular formula
- C13H14
- Average molar mass
- 170.25 g/mol
- Monoisotopic mass
- 170.10955045
Names & identifiers
- Preferred name
- 1,2,4-Trimethylnaphthalene
- IUPAC
- 1,2,4-trimethylnaphthalene
- English name
- 1,2,4-Trimethylnaphthalene
- Molecular formula
- C13H14
- Molecular weight
- 170.25
Names & synonyms
1,2,4-Trimethylnaphthalene2717-42-2R84164E1HADTXSID30181639RefChem:1052086DTXCID20104130220-313-8Naphthalene, 1,2,4-trimethyl-EINECS 220-313-8UNII-R84164E1HASCHEMBL598073SCHEMBL8000348
Show more names
SCHEMBL22499794SCHEMBL29845550AKOS006240965NS00028265Q27287952
Database identifiers
- CAS
2717-42-2- PubChem CID
- 75933
- DTXSID
DTXSID30181639- UNII
- R84164E1HA
- EC Number
- 220-313-8
- Nikkaji
- J299.191H
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 173
Experimental & physicochemical properties
LogP4.49
Physicochemical properties
- Melting point
- 52 °C · 52°C
- Boiling point
- 269.91 °C · 269.91°C (estimate)
- Density
- 1.0006 · 1.0006 (estimate)
- refractive index
- 1.607 · 1.6070 (estimate)
- Henry's Law Constant
- 1.3 · 1.3×10-2 mol/(m3Pa) at 25℃, Parnis et al. (2015)
- FDA UNII
- 84164 E1HA · R84164E1HA
Chemistry & industry
Suppliers6 total
Apin Chemicals Limited (UK)[email protected]
Carbone Scientific CO., LTD[email protected]
APIN-NP[email protected]
CHIRON[email protected]
上海甄准生物科技有限公司15800340161 · [email protected]
3B Scientific Corporation[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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