2-(4-Chlorophenoxy)acetonitrile

HCID 306444

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Basic information

CAS: 3598-13-8
Standard SMILES: N#CCOc1ccc(Cl)cc1
InChIKey: YUGDKEWUYZXXRU-UHFFFAOYSA-N
Molecular formula: C8H6ClNO
Average molar mass: 167.59 g/mol
Monoisotopic mass: 167.01379149

Names & identifiers

Preferred name: 2-(4-Chlorophenoxy)acetonitrile
IUPAC: 2-(4-chlorophenoxy)acetonitrile
English name: 2-(4-Chlorophenoxy)acetonitrile
Molecular formula: C8H6ClNO
Molecular weight: 167.59

Names & synonyms

2-(4-chlorophenoxy)acetonitrileDTXSID40308436RefChem:457327DTXCID70259563628-918-23598-13-84-Chlorophenoxyacetonitrile(4-chlorophenoxy)acetonitrileMFCD000315352-(4-chlorophenoxy)ethanenitrileAcetonitrile, (4-chlorophenoxy)-NSC204123

Show more names

4-Chloro-alpha-cyanoanisole4-CHLORO-O-CYANOMETHYLPHENOL4-Chlorophenoxyacetonitrile 98%4-Chlorophenoxyacetonitrile,98%Acetonitrile, 2-(4-chlorophenoxy)-3598-13-8 2-(4-Chlorophenoxy)acetonitrile C8H6ClNO

Maybridge1_006307SCHEMBL31094SCHEMBL187687SCHEMBL16395529HMS559G152-(4-chlorophenoxyl)acetonitrile[(4-chlorophenyl)oxy]acetonitrile4-Chlorophenoxyacetonitrile, 98%

Database identifiers

CAS: 3598-13-8
PubChem CID: 306444
DTXSID: DTXSID40308436
EC Number: 628-918-2
Nikkaji: J265.512H

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 33 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 45 · 45-49 °C (lit.)
Boiling point: 149 · 149-150°C 15mm
Density: 1.238 · 1.238±0.06 g/cm3(Predicted)
Flash point: 149 · 149-150°C/15mm
storage temp.: Sealed in dry,Room Temperature
form: crystalline powder
color: Beige to light tan
BRN: 2442163 · 2442163
InChI: InChI=1S/C8H6ClNO/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,6H2
InChIKey: YUGDKEWUYZXXRU-UHFFFAOYSA-N
SMILES: C(#N)COC1=CC=C(Cl)C=C1
CAS DataBase Reference: 3598 · 3598-13-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332
Precautionary statements: 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 36 · 36-36/37/39-26
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
Hazard Note: Harmful
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
hazard_note: Harmful
safety_code: 36-36/37/39-26
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312