CAS 6781-98-2 1-Chloro-2,6-dimethylbenzene (HCID 32885)

Overview

structure in first source

Names & identifiers

Preferred name: 1-Chloro-2,6-dimethylbenzene
IUPAC: 2-chloro-1,3-dimethylbenzene
English name: 2-Chloro-1,3-dimethylbenzene
Molecular formula: C8H9Cl
Molecular weight: 140.61

Names & synonyms

1-Chloro-2,6-dimethylbenzeneRefChem:861081-Cl-DMB2-Chloro-1,3-dimethylbenzene6781-98-22-Chloro-m-xylene2,6-Dimethylchlorobenzenem-Xylene, 2-chloro-Benzene, 2-chloro-1,3-dimethyl-2,6-Dimethylphenyl chlorideMFCD000005652-chloro-1,3-dimethyl-benzene

Show more names

2-Chloroxylene1-Bromo-m-xylene2-Chloro-m-xylene,98%2-Chloro-m-xylene,99%2-Chloro-m-xylene >2,6-DIMETHYL CHLOROBENZENE2,6-DIMETHYLDICHLOROBENZENE

2-Chloro-1,3-dimethylbenzene, 97%AKOS000120055DS-11822SY048789C21642,6-Dimethyl ChlorobenzeneEINECS 229-843-4(S)-a-hydroxy-2-Thiopheneacetonitrile

Database identifiers

CAS: 6781-98-2
PubChem CID: 32885
DTXSID: DTXSID40218061
EC Number: 229-843-4
Nikkaji: J110.548E

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 80.6

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

Physicochemical properties

Melting point: -36 °C · -36 °C (lit.)
Boiling point: 182 · 182-183 °C (lit.)
Density: 1.061 g/mL · 1.061 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.527(lit.)
Flash point: 146 °F · 146 °F
storage temp.: Sealed in dry,Room Temperature
form: liquid
Specific Gravity: 1.061 · 1.061
Appearance: Colorless to light yellow Liquid
Water Solubility: Not miscible or difficult to mix with water.
BRN: 2040954 · 2040954
InChI: 1S/C8H9Cl/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
InChIKey: VDXLAYAQGYCQEO-UHFFFAOYSA-N
SMILES: Cc1cccc(C)c1Cl
CAS DataBase Reference: 6781 · 6781-98-2(CAS DataBase Reference)
NIST Chemistry Reference: 2 · Benzene, 2-chloro-1,3-dimethyl-(6781-98-2)
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
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21
Safety Statements: 26 · 26-36/37/39-36/37-23
RIDADR: 1993 · 1993
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 2906290090 · 2906290090
Storage Class: 10 · 10 - Combustible liquids
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 48 reports by companies from 7 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

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 1993
hs_code: 2906290090
risk_code: 36/37/38-20/21
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36/37/39-36/37-23
hazard_class: IRRITANT
Storage Class: 10 - Combustible liquids
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

Applications

UsesIt is employed as intermediate for pharmaceutical.

General DescriptionSuzuki coupling reaction of 2-chloro-1,3-dimethylbenzene with arylboronic acids has been investigated. 2-Chloro-1,3-dimethylbenzene undergoes palladium-catalyzed cyanation reaction to afford 2,6-dimethyl benzonitrile.