3-Cyanophenyl isothiocyanate (HCID 76578)

Names & identifiers

Preferred name: 3-Cyanophenyl isothiocyanate
IUPAC: 3-isothiocyanatobenzonitrile
English name: 3-Cyanophenyl isothiocyanate
Molecular formula: C8H4N2S
Molecular weight: 160.2

Names & synonyms

3-Cyanophenyl isothiocyanate3-isothiocyanatobenzonitrileRefChem:500648625-819-63125-78-83-CYANOPHENylisoTHIOCYANATEBenzonitrile, 3-isothiocyanato-MFCD00041070m-Cyanophenyl isothiocyanateSCHEMBL843325SCHEMBL29724730DTXSID50185179

Show more names

3-Cyanophenyl isothiocyate, 99%3-Cyanophenyl isothiocyanate 98%5-methyl-2-oxo-N2-(phenylmethyl)-1,3,2$l^{5}-dioxaphosphorinane-2,5-diamine

3-isothiocyanatobenzenecarbonitrileUXCYPHCFQAFVFH-UHFFFAOYSA-N3-Cyanophenyl isothiocyanate, 98%AKOS000212350AS-75519BP-11157SY062176ST50824779

Database identifiers

CAS: 3125-78-8
PubChem CID: 76578
DTXSID: DTXSID50185179
EC Number: 625-819-6
Nikkaji: J265.501B

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 68.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 221

Experimental & physicochemical properties

LogP3.13

Physicochemical properties

Melting point: 64 · 64-66 °C(lit.)
Boiling point: 303.1 · 303.1±25.0 °C(Predicted)
Density: 1.2628 · 1.2628 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: 2 · 2-8°C
Water Solubility: 102.7 mg/L · 102.7mg/L(25 ºC)
Sensitive: Moisture Sensitive
BRN: 2803099 · 2803099
InChI: 1S/C8H4N2S/c9-5-7-2-1-3-8(4-7)10-6-11/h1-4H
InChIKey: UXCYPHCFQAFVFH-UHFFFAOYSA-N
SMILES: S=C=Nc1cccc(c1)C#N
CAS DataBase Reference: 3125 · 3125-78-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS07,GHS08,GHS06
Signal word: Danger
Hazard statements: 318 · H318-H331-H302-H312-H314-H317-H332-H334
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P405-P501a-P261-P280-P305+P351+P338-P310 · P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P261-P280-P305+P351+P338-P310
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C,T
Risk Statements: 20 · 20/21/22-34-42
Safety Statements: 22 · 22-26-36/37/39-45
RIDADR: 1759 · UN 1759 8/PG 3
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 4 OralResp · Acute Tox. 4 OralResp. Sens. 1Skin Corr. 1BSkin Sens. 1
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 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

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 1759 8/PG 3
hs_code: 29309090
risk_code: 20/21/22-34-42
Signal word: Danger
Symbol(GHS): GHS05,GHS07,GHS08,GHS06
hazard_code: C,T
safety_code: 22-26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H318-H331-H302-H312-H314-H317-H332-H334
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 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 OralResp. Sens. 1Skin Corr. 1BSkin Sens. 1
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P261-P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses3-Cyanophenyl isothiocyanate may be used in the synthesis of ((3-cyanophenyl)amino)((2-phenylethyl)amino)methane- 1-thione and N-((3-cyanophenyl)carbamothioyl)benzimidamide.

General Description3-Cyanophenyl isothiocyanate, also known as 3-isothiocyanatobenzonitrile, is an organic building block containing an isocyanate group Its freezing point, density and refractive index have been reported.