CAS 3218-49-3 (3,4-Dichlorophenyl)acetonitrile (HCID 76690)

Names & identifiers

Preferred name: (3,4-Dichlorophenyl)acetonitrile
IUPAC: 2-(3,4-dichlorophenyl)acetonitrile
English name: 3,4-Dichlorophenylacetonitrile
Molecular formula: C8H5Cl2N
Molecular weight: 186.04

Names & synonyms

3218-49-3(3,4-Dichlorophenyl)acetonitrileBenzeneacetonitrile, 3,4-dichloro-3,4-dichlorobenzeneacetonitrileEINECS 221-743-9AI3-12074DTXSID70185959NSC 111725RefChem:399282DTXCID60108450221-743-9InChI=1/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H

Show more names

3,4-DCCN3,4-Dichlorophenylac3,4-DICHLOROPHENYLCYANIDE3,4-DichlorobenzylCyanide>3,4-dioxobenzeneacetonitrile3, 4-dichlorophenacetonitrile4,4-Dichlorophenylacetonitrile

3,4-Dichlorophenylacetonitrile2-(3,4-dichlorophenyl)acetonitrile3,4-Dichlorobenzyl cyanideMFCD000019093,4-dichlorobenzylcyanide3,4-dichloro-phenylacetonitrile3,4-dichlorophenyl acetonitrile3,4-dichlorophenyl-acetonitrile

Database identifiers

CAS: 3218-49-3
PubChem CID: 76690
DTXSID: DTXSID70185959
EC Number: 221-743-9
Nikkaji: J60.901C

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 39 · 39-42 °C (lit.)
Boiling point: 170 °C/12 · 170 °C/12 mmHg (lit.)
Density: 1.4274 · 1.4274 (rough estimate)
refractive index: 1.569 · 1.5690 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Crystalline Powder
color: White
BRN: 638749 · 638749
Exposure limits: 25 mg/m3 · NIOSH: IDLH 25 mg/m3
Stability: Light Sensitive
InChI: 1S/C8H5Cl2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
InChIKey: QWZNCAFWRZZJMA-UHFFFAOYSA-N
SMILES: Clc1ccc(CC#N)cc1Cl
CAS DataBase Reference: 3218 · 3218-49-3(CAS DataBase Reference)
NIST Chemistry Reference: 3 · 3,4-Dichlorophenylacetonitrile(3218-49-3)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-37/39-36/37/39
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269095 · 29269095
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (10.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, 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 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: Benzeneacetonitrile, 3,4-dichloro-

Hazard Classes and CategoriesAcute Tox. 3 (10.4%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 29269095
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-37/39-36/37/39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications · 1 item

Uses3,4-Dichlorophenylacetonitrile was used in the synthesis of:SR 48968, a potent, competitive and selective non-peptide antagonist of the neurokinin A (NK2) receptortachykinin NK3 receptor antagonist SR 142801, (R)-N-[ 1-[3-[ 1-benzoyl-3-(3,4-dichlororphenyl)-3-piperidinyl]propyyl]-4-phenyl-4-piperidinyl-N-methyl acetamideMDL 105,212, a non-peptide tachykinin receptor antagonist