2,7-Dimethoxynaphthalene

HCID 77021

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Basic information

CAS: 3469-26-9
Standard SMILES: COc1ccc2ccc(OC)cc2c1
InChIKey: PPKHAIRFQKFMLE-UHFFFAOYSA-N
Molecular formula: C12H12O2
Average molar mass: 188.22 g/mol
Monoisotopic mass: 188.08372962

Overview

structure given in first source

Names & identifiers

Preferred name: 2,7-Dimethoxynaphthalene
IUPAC: 2,7-dimethoxynaphthalene
English name: 2,7-Dimethoxynaphthalene
Molecular formula: C12H12O2
Molecular weight: 188.22

Names & synonyms

2,7-Dimethoxynaphthalene3469-26-9Naphthalene, 2,7-dimethoxy-DTXSID70188243RefChem:83425DTXCID00110734222-433-6MFCD00004064EINECS 222-433-6SCHEMBL443528SCHEMBL11361135SCHEMBL21830263

Show more names

2,7-Dimethoxy2,7-Dimethoxyphthalene7-Dimethoxynaphthalene2,7-Dimethoxynaphthalin2,7-DimethoxylNaphthalene2,7-Dimethoxynaphthalene>2,7- twoMethoxy naphthalene2,7-Dimethoxynaphthalene,98%

SCHEMBL293670322,7-Dimethoxynaphthalene, 98%PPKHAIRFQKFMLE-UHFFFAOYSA-CS-M0858NSC28991NSC 28991NSC-28991AKOS000121467

Database identifiers

CAS: 3469-26-9
PubChem CID: 77021
DTXSID: DTXSID70188243
EC Number: 222-433-6
Nikkaji: J69.939J

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 18.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 163

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: 137 · 137-139 °C (lit.)
Boiling point: 283.23 °C · 283.23°C (rough estimate)
Density: 1.075 · 1.0750 (rough estimate)
refractive index: 1.601 · 1.6010 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Orange to Green
InChI: InChI=1S/C12H12O2/c1-13-11-5-3-9-4-6-12(14-2)8-10(9)7-11/h3-8H,1-2H3
InChIKey: PPKHAIRFQKFMLE-UHFFFAOYSA-N
SMILES: C1=C2C(C=CC(OC)=C2)=CC=C1OC
CAS DataBase Reference: 3469 · 3469-26-9(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Naphthalene, 2,7-dimethoxy-(3469-26-9)
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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-24/25
WGK Germany: 3 · 3
HS Code: 29093090 · 29093090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
hs_code: 29093090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-24/25
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

UsesSynthetic Polymer MALDI Matrix Compounds

Applications · 1 item

Uses2,7-Dimethoxynaphthalene was employed as matrix to investigate the structure of polymetallic porphyrins via matrix-assisted laser desorption/ionization. It was also used in the synthesis of:peri-aroylnaphthalene compounds via elective electrophilic aromatic aroylation2-amino-1,2,3,4-tetrahydronaphthalene-6,7-diol