1,5-Dimethylnaphthalene

HCID 11306

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Basic information

CAS: 571-61-9
Standard SMILES: Cc1cccc2c(C)cccc12
InChIKey: SDDBCEWUYXVGCQ-UHFFFAOYSA-N
Molecular formula: C12H12
Average molar mass: 156.22 g/mol
Monoisotopic mass: 156.09390038

Overview

1,5-dimethylnaphthalene is a dimethylnaphthalene.

Names & identifiers

Preferred name: 1,5-Dimethylnaphthalene
IUPAC: 1,5-dimethylnaphthalene
English name: 1,5-Dimethylnaphthalene
Molecular formula: C12H12
Molecular weight: 156.22

Names & synonyms

1,5-DIMETHYLNAPHTHALENE571-61-9Naphthalene, 1,5-dimethyl-1,5-DMNUNII-60CM3233U9EINECS 209-338-5NSC 59388NSC-5938860CM3233U9DTXSID0060351CHEBI:48608RefChem:73497

Show more names

1,5-Dimethylnaphthalene,99%1,5-Dimethylphthalene1,5-Dimethylnaphthalene >Phloroglucinol Impurity 1931,5-Dimethylnaphthalene in Cyclohexane1,5-Dimethylnaphthalene in Acetonitrile1.5-Dimethylnaphthalene 10mg [571-61-9]1,5-Dimethylnaphthalene@50 μg/mL in Toluene

Naphthalene, 1,5dimethylDTXCID5042166Naphthalene, 1,5-dimethyl-(8CI)Naphthalene, 1,5-dimethyl-(8CI)(9CI)209-338-5InChI=1/C12H12/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3-8H,1-2HSDDBCEWUYXVGCQ-UHFFFAOYSA-NMFCD00004038

Database identifiers

CAS: 571-61-9
PubChem CID: 11306
DTXSID: DTXSID0060351
ChEMBL: CHEMBL435106
ChEBI: CHEBI:48608
UNII: 60CM3233U9
EC Number: 209-338-5
Nikkaji: J116.787A

Properties

Computed structural properties

XLogP: 4.4
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 132

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Naphthalenes

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP4.22

Vapor Pressure0.0084 [mmHg]

Physical DescriptionWhite crystalline solid; [Alfa Aesar MSDS]

Physicochemical properties

Melting point: 77 · 77-82 °C(lit.)
Boiling point: 265 · 265-266 °C(lit.)
Density: 1.0464 · 1.0464 (estimate)
refractive index: 1.5956 · 1.5956 (estimate)
Flash point: 265 · 265-266°C
storage temp.: Store at room temperature
form: powder to crystal
color: White to Orange to Green
Water Solubility: 2.74 mg/L · 2.74mg/L(25 ºC)
BRN: 2039843 · 2039843
Henry's Law Constant: 2.8 · 2.8×10-2 mol/(m3Pa) at 25℃, Shiu and Mackay (1997)
LogP: 4.38 · 4.380
CAS DataBase Reference: 571 · 571-61-9(CAS DataBase Reference)
FDA UNII: 60 CM3233U9 · 60CM3233U9
EPA Substance Registry System: 1 · 1,5-Dimethylnaphthalene (571-61-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2902.9 · 2902.90.9000

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 7% (3 of 43) of reports.

Warning

H315 (93%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, 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, 1,5-dimethyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Naphthalene.

Hazard Classes and CategoriesSkin Irrit. 2 (93%)

Safety data

wgk: 3
hs_code: 2902.90.9000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications

Uses1,5-Dimethylnaphthalene is a polycyclic aromatic hydrocarbon that has been used in the study of structure-based QSAR model on cytochrome P450 2A6 inhibitors.