Benzene-1,3,5-tricarbonitrile

HCID 82587

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Basic information

CAS: 10365-94-3
Standard SMILES: N#Cc1cc(C#N)cc(C#N)c1
InChIKey: SGLGUTWNGVJXPP-UHFFFAOYSA-N
Molecular formula: C9H3N3
Average molar mass: 153.14 g/mol
Monoisotopic mass: 153.0326971

Names & identifiers

Preferred name: Benzene-1,3,5-tricarbonitrile
IUPAC: benzene-1,3,5-tricarbonitrile
English name: 1,3,5-BENZENETRICARBONITRILE
Molecular formula: C9H3N3
Molecular weight: 153.14

Names & synonyms

1,3,5-BENZENETRICARBONITRILE10365-94-3Benzene-1,3,5-tricarbonitrileTrimesonitrileEINECS 233-806-8BRN 19428084-09-00-03749 (Beilstein Handbook Reference)DTXSID70145972RefChem:562784DTXCID3068463233-806-81,3,5-Tricyanobenzene

Show more names

JACS-10365-94-3TRIMESIC TRINITRILE1,3,5-BenzenetricyanoBenzol-1,3,5-tricarbonitril

C9H3N388830-25-5sym-TricyanobenzeneMFCD00019746starbld0009030UNII-RP759CBJ5CRP759CBJ5CTMN

Database identifiers

CAS: 10365-94-3
PubChem CID: 82587
DTXSID: DTXSID70145972
ChEMBL: CHEMBL3248184
UNII: RP759CBJ5C
EC Number: 233-806-8
Nikkaji: J41.340B

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 71.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 240

Experimental & physicochemical properties

SpringerMaterials PropertiesSchoenflies notation

Physicochemical properties

Melting point: 261 · 261-263 °C
Boiling point: 256.2 · 256.2±20.0 °C(Predicted)
Density: 1.27 · 1.27±0.1 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Light yellow
InChI: InChI=1S/C9H3N3/c10-4-7-1-8(5-11)3-9(2-7)6-12/h1-3H
InChIKey: SGLGUTWNGVJXPP-UHFFFAOYSA-N
SMILES: C1(C#N)=CC(C#N)=CC(C#N)=C1
EWG's Food Scores: 1 · 1
FDA UNII: 759 CBJ5C · RP759CBJ5C
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 319 · H319-H301+H311+H331-H315
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
RIDADR: 3439 · UN 3439 6.1/PG III
RTECS: 1958000 · DC1958000
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2926907090 · 2926907090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301+H311+H331 (100%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

rtecs: DC1958000
ridadr: UN 3439 6.1/PG III
hs_code: 2926907090
Signal word: Danger
Symbol(GHS): GHS06
hazard_class: 6.1
packing_group: III
Hazard statements: H319-H301+H311+H331-H315
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P