1,3-Dimethylnaphthalene
Basic information
- CAS
111495-85-3- Standard SMILES
Cc1cc(C)c2ccccc2c1- InChIKey
QHJMFSMPSZREIF-UHFFFAOYSA-N- Molecular formula
- C12H12
- Average molar mass
- 156.22 g/mol
- Monoisotopic mass
- 156.09390038
Overview
1,3-dimethylnaphthalene is a dimethylnaphthalene carrying methyl groups at positions 1 and 3.
Names & identifiers
- Preferred name
- 1,3-Dimethylnaphthalene
- IUPAC
- 1,3-dimethylnaphthalene
- English name
- 1,3-Dimethylnaphthalene
- Molecular formula
- C12H12
- Molecular weight
- 0
Names & synonyms
1,3-DIMETHYLNAPHTHALENE575-41-7Naphthalene, 1,3-dimethyl-1,3-DMNUNII-3RY1AV3CER3RY1AV3CEREINECS 209-384-6NSC 66991BRN 2039378DIMETHYLNAPHTHALENE, 1,3-NSC-66991DTXSID9060360
Show more names
CHEBI:486144-05-00-01708 (Beilstein Handbook Reference)111495-85-3RefChem:72740Naphthalene, 1,3dimethylDTXCID2042226209-384-6InChI=1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H
Database identifiers
- CAS
111495-85-3、575-41-7- PubChem CID
- 11327
- DTXSID
DTXSID9060360- ChEMBL
CHEMBL370524- ChEBI
CHEBI:48614- UNII
- 3RY1AV3CER
- EC Number
- 209-384-6
- Nikkaji
- J1.624A
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 150
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Naphthalenes
PolymersPolycyclic aromatic hydrocarbon
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP4.42
Vapor Pressure0.0084 [mmHg]
Physical DescriptionClear, light yellow liquid; [Aldrich MSDS]
Physicochemical properties
- Melting point
- -6 °C · -6 °C
- Boiling point
- 263 °C · 263 °C
- Density
- 1.0144 g/cm3 · 1.0144 g/cm3
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 410 · H410
- Precautionary statements
- 273 · P273-P391-P501
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
This chemical does not meet GHS hazard criteria for 7% (3 of 43) of reports.
Warning
H400 (93%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationNaphthalene, 1,3-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Aldrich MSDS] See Naphthalene and 2-Methylnaphthalene.
Hazard Classes and CategoriesAquatic Acute 1 (93%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H410
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Additional notes
DefinitionChEBI: 1,3-dimethylnaphthalene is a dimethylnaphthalene carrying methyl groups at positions 1 and 3.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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