CAS 50907-21-6 5-(4-Fluorophenyl)-1H-tetrazole (HCID 766140)

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Basic information

CAS: 50907-21-6
Standard SMILES: Fc1ccc(-c2nn[nH]n2)cc1
InChIKey: DTAOERLWDORJFR-UHFFFAOYSA-N
Molecular formula: C7H5FN4
Average molar mass: 164.14 g/mol
Monoisotopic mass: 164.04982438

Names & identifiers

Preferred name: 5-(4-Fluorophenyl)-1H-tetrazole
IUPAC: 5-(4-fluorophenyl)-2H-tetrazole
English name: 5-(4-Fluoro-phenyl)-2H-tetrazole
Molecular formula: C7H5FN4
Molecular weight: 164.14

Names & synonyms

50907-21-65-(4-Fluorophenyl)-1H-tetrazoleDTXSID20354193RefChem:299943DTXCID50305254625-874-65-(4-fluorophenyl)-2H-tetrazole5-(4-FLUORO-PHENYL)-2H-TETRAZOLE5-(4-fluorophenyl)-1H-1,2,3,4-tetrazoleMFCD004782015-(4-fluorophenyl)tetrazole5-(4-fluorophenyl)-1H-1,2,3,4-tetraazole

Show more names

BUTTPARK 32\02-085-(4-FLUOROPHENYL)-1H-TETRAAZOLE4-(1H-Tetrazol-5-yl)fluorobenzene2H-Tetrazole, 5-(4-fluorophenyl)-1-Fluoro-4-(1H-tetrazol-5-yl)benzeneJR-8801, 5-(4-Fluorophenyl)-1H-tetrazole, 97%

4-fluorophenyl tetrazoleCambridge id 5612113AG-690/32535012SCHEMBL705663SCHEMBL1777649SCHEMBL3904273SCHEMBL5248778SCHEMBL8755512

Database identifiers

CAS: 50907-21-6
PubChem CID: 766140
DTXSID: DTXSID20354193
EC Number: 625-874-6
Nikkaji: J1.544.791E

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 146

Physicochemical properties

Melting point: 180 °C · 180 °C (dec.)
Boiling point: 322 · 322.0±44.0 °C(Predicted)
Density: 1.403 · 1.403±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
form: solid
pka: 4.14 · 4.14±0.10(Predicted)
BRN: 1100438 · 1100438
InChI: 1S/C7H5FN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChIKey: DTAOERLWDORJFR-UHFFFAOYSA-N
SMILES: Fc1ccc(cc1)-c2nnn[nH]2
CAS DataBase Reference: 50907 · 50907-21-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (91.1%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.