1,2-Benzenedicarbonitrile, 4-amino-

HCID 92529CAS 56765-79-8

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Basic information

Standard SMILES: N#Cc1ccc(N)cc1C#N
InChIKey: RRCAJFYQXKPXOJ-UHFFFAOYSA-N
Molecular formula: C8H5N3
Average molar mass: 143.15 g/mol
Monoisotopic mass: 143.04834717

Names & identifiers

Preferred name: 1,2-Benzenedicarbonitrile, 4-amino-
IUPAC: 4-aminobenzene-1,2-dicarbonitrile
English name: 4-Aminophthalonitrile
Molecular formula: C8H5N3
Molecular weight: 143.15

Names & synonyms

56765-79-83,4-Dicyanoaniline1,2-Benzenedicarbonitrile, 4-amino-4-Amino-1,2-benzenedicarbonitrileEINECS 260-370-6DTXSID0069127NSC 309814RefChem:411089DTXCID5042114260-370-6InChI=1/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H4-Aminophthalonitrile

Show more names

3,4-Dicyanoanline4-AMINOPHTALONITRILE3,4-Dicyanoaniline,>98%4-Aminophthalonitrile,97%4-Aminophthalonitrile >4-AMinophthalonitrile, 97% 5GR4-amino-2-benzenedicarbonitrile

4-aminobenzene-1,2-dicarbonitrileMFCD000417413,4-Dicyano AnilineNSC3098144-Amino-phthalonitril4-amino-phthalonitrile4-Aminophthalonitrile, 98%SCHEMBL204121

Database identifiers

CAS: 56765-79-8
PubChem CID: 92529
DTXSID: DTXSID0069127
EC Number: 260-370-6
Nikkaji: J254.869K

Properties

Computed structural properties

XLogP: 0.7
Topological polar surface area: 73.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 228

Physicochemical properties

Melting point: 179 · 179-181 °C(lit.)
Boiling point: 251.23 °C · 251.23°C (rough estimate)
Density: 1.2597 · 1.2597 (rough estimate)
vapor pressure: 0.017 Pa · 0.017Pa at 25℃
refractive index: 1.54 · 1.5400 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: soluble in Methanol
form: Crystalline Powder
pka: -0.09 · -0.09±0.10(Predicted)
color: Orange
Water Solubility: Insoluble
BRN: 2937382 · 2937382
Major Application: diagnostic assay manufacturinghematologyhistology
InChI: 1S/C8H5N3/c9-4-6-1-2-8(11)3-7(6)5-10/h1-3H,11H2
InChIKey: RRCAJFYQXKPXOJ-UHFFFAOYSA-N
SMILES: Nc1ccc(C#N)c(c1)C#N
LogP: 0.72 at · 0.72 at 25℃
CAS DataBase Reference: 56765 · 56765-79-8(CAS DataBase Reference)
EPA Substance Registry System: 1 · 1,2-Benzenedicarbonitrile, 4-amino- (56765-79-8)
UNSPSC Code: 12171500 · 12171500
NACRES: 47 · NA.47
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301+H311+H331-H315-H319-H301-H311
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P280h-P301+P310a-P312a-P321-P501a
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: T,Xi
Risk Statements: 24 · 24/25-36/37/38-25-24
Safety Statements: 45 · 45-36/37-28A-22-36-26
RIDADR: 3439 · 3439
WGK Germany: 3 · 3
TSCA: TSCA listed
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
REACH Registrations: Inactive

Safety & regulation

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
ridadr: 3439
hs_code: 29269090
risk_code: 24/25-36/37/38-25-24
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_code: T,Xi
safety_code: 45-36/37-28A-22-36-26
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H301+H311+H331-H315-H319-H301-H311
REACH Registrations: Inactive
Precautionary statements: P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P280h-P301+P310a-P312a-P321-P501a