CAS 71902-33-5 3,5-Difluoropyridine (HCID 642820)

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Basic information

CAS: 71902-33-5
Standard SMILES: Fc1cncc(F)c1
InChIKey: WRXAZPPGFLETFR-UHFFFAOYSA-N
Molecular formula: C5H3F2N
Average molar mass: 115.08 g/mol
Monoisotopic mass: 115.02335554

Names & identifiers

Preferred name: 3,5-Difluoropyridine
IUPAC: 3,5-difluoropyridine
English name: 3,5-Difluoropyridine
Molecular formula: C5H3F2N
Molecular weight: 115.08

Names & synonyms

3,5-difluoropyridine71902-33-5pyridine, 3,5-difluoro-DTXSID70349074RefChem:91523DTXCID30300146624-636-9InChI=1/C5H3F2N/c6-4-1-5(7)3-8-2-4/h1-3MFCD034122223,5-difluoro-pyridineSCHEMBL566353,5-Difluoropyridine, 97%

Show more names

3,5-Difluropyridine3,5-Difluoropyridine>3,5-Difluoropyridine98%3,5-Difluoropyridine 98%3,5-Difluoropyridine ISO 9001：2015 REACH

SCHEMBL134979SCHEMBL427559WRXAZPPGFLETFR-UHFFFAOYSA-NGEO-03900SBB054377AKOS005063397AB14383CS-W001244

Database identifiers

CAS: 71902-33-5
PubChem CID: 642820
DTXSID: DTXSID70349074
EC Number: 624-636-9
Nikkaji: J966.797K

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 68.8

Physicochemical properties

Boiling point: 92 · 92-93°C
Density: 1.256 g/mL · 1.256 g/mL at 25 °C
refractive index: 1.4437 · 1.4437
Flash point: 9 °C · 9°C
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: clear liquid
pka: 0.39 · 0.39±0.20(Predicted)
color: Colorless to Almost colorless
BRN: 7914363 · 7914363
InChI: InChI=1S/C5H3F2N/c6-4-1-5(7)3-8-2-4/h1-3H
InChIKey: WRXAZPPGFLETFR-UHFFFAOYSA-N
SMILES: C1=NC=C(F)C=C1F
CAS DataBase Reference: 71902 · 71902-33-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 2 · GHS02,GHS07,GHS09
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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 CategoriesFlam. Liq. 2 (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: 1993
hs_code: 29333990
risk_code: 36/37/38-50-20/21/22-11
Signal word: Danger
Symbol(GHS): GHS02,GHS07,GHS09
hazard_code: Xi,F,N,Xn
hazard_note: Highly Flammable/Irritant
safety_code: 26-36/37/39-61-36/37
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: II
target organs: Respiratory system
Hazard statements: H225-H302+H312+H332-H315-H319-H335-H400

Chemistry & industry

Preparation methods · 1 item

PreparationSynthesis of 3,5-Difluoropyridine: A solution of 2,4,6-tribromo-3,5-difluoropyridine (11) (34.0 g, 97 mmol) in DCM (200 cm3) was washed with activated carbon and filtered. A palladium catalyst (3.4 g of a 5% Pd/C commercially available product) and triethylamine (45 cm3, 31.5 g, 312 mmol) were added to the filtrate and the mixture hydrogenated in a Parr apparatus at 4 Bar for 21 h. The mixture was filtered, water (200 cm3) added and extracted into DCM. Distillation of the DCM solution on Fischer-Spaltrohr apparatus gave 3,5-difluoropyridine (7.0 g, 61 mmol, 63%), b.p. 92.5 ·c (Found: C, 52.2; H, 3.0; N, 12.2. C5H3F2N2 requires C, 52.2; H, 3.0; N, 12.2%); IR spectrum no. 1; mass spectrum no. 1; nrnr spectrum no. 8.