Benzonitrile, 4-isothiocyanato- (HCID 17626)

Names & identifiers

Preferred name: Benzonitrile, 4-isothiocyanato-
IUPAC: 4-isothiocyanatobenzonitrile
English name: 4-Cyanophenyl isothiocyanate
Molecular formula: C8H4N2S
Molecular weight: 160.2

Names & synonyms

4-Cyanophenyl isothiocyanate4-IsothiocyanatobenzonitrileBenzonitrile, 4-isothiocyanato-4-IsothiocyanatobenzenenitrileEINECS 220-323-2BRN 2802621DTXSID30626093-14-00-01135 (Beilstein Handbook Reference)RefChem:118522DTXCID7037634220-323-2DZFKAXLNKZXNHD-UHFFFAOYSA-N

Show more names

4-isothiocyanato-benzonitril4-isothiocyanato-benzenenitril4-Cyanophenylisothiocyanate,99%4-Cyanophenyl isothiocyate, 98%4-Cyanophenyl isothiocyanate,98%

InChI=1/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-42719-32-6p-Cyanophenyl isothiocyanate4-cyanophenylisothiocyanateMFCD00041085Benzenenitrile, 4-isothiocyanato-4-Cyanophenyl isothiocyanate, 98%SCHEMBL786739

Database identifiers

CAS: 2719-32-6
PubChem CID: 17626
DTXSID: DTXSID3062609
UNII: K6GTB9PD9U
EC Number: 220-323-2
Nikkaji: J41.495F

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: 213

Experimental & physicochemical properties

LogP2.65

Physicochemical properties

Melting point: 119 · 119-123 °C(lit.)
Boiling point: 314.7 · 314.7±25.0 °C(Predicted)
Density: 1.2628 · 1.2628 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: Keep Cold
form: powder to crystal
color: White to Orange to Green
Sensitive: Lachrymatory
BRN: 2802621 · 2802621
InChI: InChI=1S/C8H4N2S/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
InChIKey: DZFKAXLNKZXNHD-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(N=C=S)C=C1
CAS DataBase Reference: 2719 · 2719-32-6(CAS DataBase Reference)
EPA Substance Registry System: 4 · Benzonitrile, 4-isothiocyanato- (2719-32-6)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 314 · H314-H302-H312-H318-H331
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310 · P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-36/37/39-45
RIDADR: 2811 · UN 2811 6.1/PG 3
WGK Germany: 3 · 3
RTECS: 8479500 · NX8479500
Hazard Note: Corrosive/Lachrymatory/Keep cold
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29309090 · 29309090
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Corr. 1B
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

Danger

H302 (10.9%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (10.9%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
tsca: TSCA listed
rtecs: NX8479500
ridadr: UN 2811 6.1/PG 3
hs_code: 29309090
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: C
hazard_note: Corrosive/Lachrymatory/Keep cold
safety_code: 26-27-36/37/39-45
hazard_class: 8
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
Hazard statements: H314-H302-H312-H318-H331
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: Eye Dam. 1Skin Corr. 1B
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P280-P305+P351+P338-P310