2,7-Dimethylnaphthalene

HCID 11396

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Basic information

CAS: 582-16-1
Standard SMILES: Cc1ccc2ccc(C)cc2c1
InChIKey: LRQYSMQNJLZKPS-UHFFFAOYSA-N
Molecular formula: C12H12
Average molar mass: 156.22 g/mol
Monoisotopic mass: 156.09390038

Overview

2,7-dimethylnaphthalene is a dimethylnaphthalene.

Names & identifiers

Preferred name: 2,7-Dimethylnaphthalene
IUPAC: 2,7-dimethylnaphthalene
English name: 2,7-Dimethylnaphthalene
Molecular formula: C12H12
Molecular weight: 156.22

Names & synonyms

2,7-DIMETHYLNAPHTHALENE582-16-1Naphthalene, 2,7-dimethyl-2,7-DMNON63XH5BQ4UNII-ON63XH5BQ4EINECS 209-477-1NSC 36851NSC-36851CHEBI:48632AI3-17610DTXSID7060386

Show more names

Trofinetide Impurity 12,7-Dimethyl-phthalene2,7-Dimcthylnaphthaline2,7-DIMETHYLNAPTHTHALENEnaphthalene,2,7-dimethyl-2,7-Dimethylnaphthalene,99%2,7-Dimethylnaphthalene >2,7-Dimethylnaphthalene 99%2,7-DIMETHYLNAPHTHALENE 98+%

RefChem:83433DTXCID9042336Naphthalene, 2,7-dimethyl-(8CI)Naphthalene, 2,7-dimethyl-(8CI)(9CI)209-477-1LRQYSMQNJLZKPS-UHFFFAOYSA-N2,7-dimethyl-naphthaleneMFCD00004121

Database identifiers

CAS: 582-16-1
PubChem CID: 11396
DTXSID: DTXSID7060386
ChEMBL: CHEMBL195036
ChEBI: CHEBI:48632
UNII: ON63XH5BQ4
EC Number: 209-477-1
Nikkaji: J116.789H

Properties

Computed structural properties

XLogP: 4.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 134

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP4.37

Collision Cross Section129.5 Å² [M+H]+

Physicochemical properties

Melting point: 94 · 94-97 °C (lit.)
Boiling point: 263 °C · 263 °C (lit.)
Density: 1.003 · 1.0030
refractive index: 1.5956 · 1.5956 (estimate)
Flash point: 262 · 262-264°C
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Almost white
BRN: 1852737 · 1852737
Henry's Law Constant: 2.1 · 2.1×10-2 mol/(m3Pa) at 25℃, Schröder et al. (2013)
InChI: 1S/C12H12/c1-9-3-5-11-6-4-10(2)8-12(11)7-9/h3-8H,1-2H3
InChIKey: LRQYSMQNJLZKPS-UHFFFAOYSA-N
SMILES: Cc1ccc2ccc(C)cc2c1
LogP: 4.447 · 4.447 (est)
CAS DataBase Reference: 582 · 582-16-1(CAS DataBase Reference)
FDA UNII: 63 XH5BQ4 · ON63XH5BQ4
EPA Substance Registry System: 2 · 2,7-Dimethylnaphthalene (582-16-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
HS Code: 2902900000 · 2902900000
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified

Aggregated GHS information provided per 3 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesNot Classified

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2902900000
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 22-24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses2,7-Dimethylnaphthalene was used in the preparation of 2,7-bisbromomethylnapthalene via bromination with N-bromosuccinimide.

General DescriptionThe atmospheric oxidation mechanism of 2,7-dimethylnaphthalene initiated by OH radical was investigated. Adsorption of 2,7-dimethylnaphthalene isomers dissolved in supercritical carbon dioxide on NaY-type zeolite was also studied.