CAS 622-86-6 Benzene, (2-chloroethoxy)- (HCID 12156)

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Basic information

CAS: 622-86-6
Standard SMILES: ClCCOc1ccccc1
InChIKey: VQUYNUJARXBNPK-UHFFFAOYSA-N
Molecular formula: C8H9ClO
Average molar mass: 156.61 g/mol
Monoisotopic mass: 156.03419259

Names & identifiers

Preferred name: Benzene, (2-chloroethoxy)-
IUPAC: 2-chloroethoxybenzene
English name: 2-Phenoxyethyl chloride
Molecular formula: C8H9ClO
Molecular weight: 156.61

Names & synonyms

(2-Chloroethoxy)benzene622-86-6Benzene, (2-chloroethoxy)-Phenoxyethyl chlorideAI3-01380EINECS 210-757-0DTXSID6060761NSC 1073RefChem:562110DTXCID40432762-Phenoxyethyl chloridebeta-Chlorophenetole

Show more names

-ChlorophenetoleB-CHLOROPHENETOLEá-chlorophenetoleβ-chlorophenetole?-chlorophenetolePHENOXYETHYLCHLORIDEOMEGA-CHLOROPHENETOL2-Phenoxyethyl chlor

2-ChloroethoxybenzeneBenzene, chloroethoxy-2-CHLOROETHYL PHENYL ETHERPhenyl 2-Chloroethyl EtherPhenetole, .beta.-chloro-1-Phenoxy-2-chloroethaneMFCD00018946.beta.-Chlorophenetole

Database identifiers

CAS: 622-86-6
PubChem CID: 12156
DTXSID: DTXSID6060761
UNII: V283WU3KN8
EC Number: 210-757-0
Nikkaji: J32.083H

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 9.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 10
Formal charge: 0
Complexity: 79.3

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 28 °C · 28°C
Boiling point: 97 · 97-98 °C15 mm Hg(lit.)
Density: 1.129 g/mL · 1.129 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.534(lit.)
Flash point: 213 °F · 213 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: Chloroform, Ethyl Acetate
form: Solid
color: Pale Yellow Oil to Low Melting Colorless
BRN: 971048 · 971048
InChI: 1S/C8H9ClO/c9-6-7-10-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey: VQUYNUJARXBNPK-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (92%): 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 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 17-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/19575

Benzene, (2-chloroethoxy)-: 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.

Peroxide Forming Chemical · 3 items

(2-Chloroethoxy)benzene

D: Other compounds that may form peroxides

Kelly

Hazard Classes and CategoriesSkin Irrit. 2 (92%)

Safety data

F: 10-21
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 3265
hs_code: 29093090
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzene, (2-chloroethoxy)-: INACTIVE

Applications

UsesPhenyl 2-Chloroethyl Ether (cas# 622-86-6) is a compound useful in organic synthesis.

Uses(2-Chloroethoxy)benzene is used in the coupling reaction of benzaldehyde, cinnamyltrimethylsilane and anisole in the synthesis of pseudo-symmetrical tamoxifen derivatives.