CAS 1197377-47-1 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile (HCID 44512900)

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Basic information

CAS: 1197377-47-1
Standard SMILES: N#Cc1ccc(-c2cnc(N)nn2)cc1F
InChIKey: JXQHTMHBDHVPDQ-UHFFFAOYSA-N
Molecular formula: C10H6FN5
Average molar mass: 215.19 g/mol
Monoisotopic mass: 215.06072341

Names & identifiers

Preferred name: 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile
IUPAC: 4-(3-amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile
English name: 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile
Molecular formula: C10H6FN5
Molecular weight: 215.19

Names & synonyms

4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile1197377-47-1DTXSID80659237RefChem:97125DTXCID50609986811-458-3MFCD24642894Benzonitrile, 4-(3-amino-1,2,4-triazin-6-yl)-2-fluoro-SCHEMBL1427158AKOS022173251SB73439CS-16589

Show more names

4-(3-amino-1,2,4-triazine)-2-Fluorobenzonitrile(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile

SY285801CS-0101071C10H6FN5SCHEMBL31276770SCHEMBL31276771WLZ3841AC-301344-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenz

Database identifiers

CAS: 1197377-47-1
PubChem CID: 44512900
DTXSID: DTXSID80659237
EC Number: 811-458-3

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 88.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 1
Heavy atoms: 16
Formal charge: 0
Complexity: 288

Physicochemical properties

Boiling point: 497.4 · 497.4±55.0 °C(Predicted)
Density: 1.46 · 1.46±0.1 g/cm3 (20 ºC 760 Torr)
storage temp.: 2 · 2-8°C, protect from light
pka: 2 · 2+-.0.63(Predicted)
Appearance: Light brown to brown Solid
InChI: InChI=1S/C10H6FN5/c11-8-3-6(1-2-7(8)4-12)9-5-14-10(13)16-15-9/h1-3,5H,(H2,13,14,16)
InChIKey: JXQHTMHBDHVPDQ-UHFFFAOYSA-N
SMILES: C(#N)C1=CC=C(C2N=NC(N)=NC=2)C=C1F
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 317 · H317
Precautionary statements: 261 · P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationREACH registered substance: 4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile (EC: 811-458-3)

Hazard Classes and CategoriesSkin Sens. 1A (87.5%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H317
REACH Registrations: Active
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Chemistry & industry

Applications

Uses4-(3-Amino-1,2,4-triazin-6-yl)-2-fluorobenzonitrile is a useful research chemical compound used in the preparation of salts of [(quinolinylmethyl)imidazotriazinyl]benzamide as tyrosine kinase inhibitors useful in the treatment of diseases.