5-Amino-2,2-difluoro-1,3-benzodioxole

HCID 2736893CAS 1544-85-0

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc2c(c1)OC(F)(F)O2
InChIKey: CVYQRDKVWVBOFP-UHFFFAOYSA-N
Molecular formula: C7H5F2NO2
Average molar mass: 173.12 g/mol
Monoisotopic mass: 173.02883484

Names & identifiers

Preferred name: 5-Amino-2,2-difluoro-1,3-benzodioxole
IUPAC: 2,2-difluoro-1,3-benzodioxol-5-amine
English name: 2,2-Difluoro-5-aminobenzodioxole
Molecular formula: C7H5F2NO2
Molecular weight: 173.12

Names & synonyms

5-AMINO-2,2-DIFLUORO-1,3-BENZODIOXOLERefChem:532066639-983-11544-85-02,2-Difluorobenzo[d][1,3]dioxol-5-amine2,2-Difluoro-5-aminobenzodioxole2,2-difluoro-1,3-benzodioxol-5-amine2,2-Difluoro-5-amino-1,3-benzodioxoleMFCD001901442,2-DIFLUORO-2H-1,3-BENZODIOXOL-5-AMINE5-AMINO-2,2-DIFLUOROBENZODIOXOLE2,2-difluoro-5-aminobenzo[d][1,3]dioxole

Show more names

IFLAB-BB F2108-0168Paroxetine Impurity 882,2-Difluoro-5-aminobenzodioxole98%2,2-Difluoro-5-aminobenzodioxole 98%

3,4-(difluoromethylenedioxy)aniline3,4-[(DIFLUOROMETHYLENE)DIOXY]ANILINEEN300-143352,2-difluorobenzo[d]1,3-dioxolene-5-ylamine1,3-Benzodioxol-5-amine, 2,2-difluoro-SCHEMBL167634SCHEMBL10451126SCHEMBL29198016

Database identifiers

CAS: 1544-85-0
PubChem CID: 2736893
DTXSID: DTXSID80371684
EC Number: 639-983-1
Nikkaji: J2.644.235D

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 44.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 188

Physicochemical properties

Boiling point: 95 · 95-97°C 12mm
Density: 1.51 · 1.51±0.1 g/cm3(Predicted)
refractive index: 1.498 · 1.498
Flash point: 95 · 95-97°C/12mm
storage temp.: 2 · Keep in dark place,Sealed in dry,2-8°C
pka: 4.18 · 4.18±0.40(Predicted)
form: clear liquid
color: Colorless to Brown
Water Solubility: Not miscible or difficult to mix in water.
Sensitive: Light Sensitive
BRN: 1343593 · 1343593
InChI: InChI=1S/C7H5F2NO2/c8-7(9)11-5-2-1-4(10)3-6(5)12-7/h1-3H,10H2
InChIKey: CVYQRDKVWVBOFP-UHFFFAOYSA-N
SMILES: O1C2=CC=C(N)C=C2OC1(F)F
CAS DataBase Reference: 1544 · 1544-85-0(CAS DataBase Reference)
Symbol(GHS): 6 · GHS06
Signal word: Warning
Hazard statements: 301 · H301-H312-H315-H319-H332
Precautionary statements: 261 · P261-P280-P301+P310a-P305+P351+P338-P405-P501a
Hazard Codes: T,Xi
Risk Statements: 20 · 20/21/22-36/37/38-52-43-36
Safety Statements: 26 · 26-36/37/39-36/37
RIDADR: 2811 · 2811
WGK Germany: 3 · 3
Hazard Note: Toxic
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 2932990090 · 2932990090

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 75.5% (37 of 49) of all reports.

Danger

H301 (14.3%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 49 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.