Benzonitrile, 4-isothiocyanato-
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Basic information
- CAS
2719-32-6- Standard SMILES
N#Cc1ccc(N=C=S)cc1- InChIKey
DZFKAXLNKZXNHD-UHFFFAOYSA-N- Molecular formula
- C8H4N2S
- Average molar mass
- 160.2 g/mol
- Monoisotopic mass
- 160.00951913
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 propertiesFilling in
- XLogP
- 3.1
- Topological polar surface area
- 68.2 Ų
- 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)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 4-isothiocyanato-: ACTIVE
Applications
Usesp-Cyanophenyl Isothiocyanate is an synthetic isothiocyanate derivative with potential anti-NF-kB and anti-inflammatory activities.
Upstream & downstream products
Downstream products
Related reactions
35 records
Compound notes
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