CAS 122376-76-5 3,5-Difluorophenylacetonitrile (HCID 518565)

Names & identifiers

Preferred name: 3,5-Difluorophenylacetonitrile
IUPAC: 2-(3,5-difluorophenyl)acetonitrile
English name: 3,5-DIFLUOROPHENYLACETONITRILE
Molecular formula: C8H5F2N
Molecular weight: 153.13

Names & synonyms

3,5-Difluorophenylacetonitrile122376-76-5DTXSID10333790RefChem:91521DTXCID20284880625-700-9OBMYMTSBABEPIB-UHFFFAOYSA-N2-(3,5-difluorophenyl)acetonitrile3,5-Difluorobenzyl CyanideMFCD000612783,5-DifluorobenzylcyanideSCHEMBL1019992

Show more names

3,5-DifluorobenzylCyanide>3,5-DIFLUOROPHENYLACETONITRILE3,5-Difluorobenzeneacetonitrile3,5-Difluorophenylacetonitrile98%3,5-Difluorophenylacetonitrile 98%Benzeneacetonitrile, 3,5-difluoro- (9CI)3,5-Difluorophenylacetonitrile, 5-Difluorophenylacetonitrile

(3,5-difluorophenyl)-acetonitrile2-(3,5-difluorophenyl)ethanenitrileAKOS007930907AC-4191PS-8905D3443EN300-55008Benzeneacetonitrile, 3,5-difluoro-

Database identifiers

CAS: 122376-76-5
PubChem CID: 518565
DTXSID: DTXSID10333790
EC Number: 625-700-9
Nikkaji: J2.110.981I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 162

Physicochemical properties

Melting point: 35 · 35-38 °C (lit.)
Boiling point: 204.4 · 204.4±25.0 °C(Predicted)
Density: 1.234 · 1.234±0.06 g/cm3(Predicted)
Flash point: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: powder to lump to clear liquid
color: White or Colorless to Light yellow
BRN: 6386696 · 6386696
InChI: 1S/C8H5F2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
InChIKey: OBMYMTSBABEPIB-UHFFFAOYSA-N
SMILES: Fc1cc(F)cc(CC#N)c1
CAS DataBase Reference: 122376 · 122376-76-5(CAS DataBase Reference)
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,T
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36-36/37/39
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
Hazard Note: Toxic
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 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Limited Quantities: 5 kg · 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.8%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (95.8%)

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,T
hazard_note: Toxic
safety_code: 26-36-36/37/39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H302+H312+H332-H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
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