CAS 119256-40-5 4,6-Difluoro-1,3-benzothiazol-2-amine (HCID 737406)

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Basic information

CAS: 119256-40-5
Standard SMILES: Nc1nc2c(F)cc(F)cc2s1
InChIKey: DDKKXSCVPKDRRS-UHFFFAOYSA-N
Molecular formula: C7H4F2N2S
Average molar mass: 186.18 g/mol
Monoisotopic mass: 186.00632557

Names & identifiers

Preferred name: 4,6-Difluoro-1,3-benzothiazol-2-amine
IUPAC: 4,6-difluoro-1,3-benzothiazol-2-amine
English name: 2-Amino-4,6-difluorobenzothiazole
Molecular formula: C7H4F2N2S
Molecular weight: 186.18

Names & synonyms

4,6-difluoro-1,3-benzothiazol-2-amineRefChem:508056625-168-8119256-40-52-Amino-4,6-difluorobenzothiazole4,6-Difluorobenzothiazol-2-ylamine2-Benzothiazolamine, 4,6-difluoro-2-Amino-4,6-difluoro-1,3-benzothiazol4,6-difluorobenzo[d]thiazol-2-amine2-Amino-4,6-difluoro-1,3-benzothiazole4,6-Difluoro-benzothiazol-2-ylamineMFCD00276099

Show more names

BUTTPARK 14\02-10TIMTEC-BB SBB010201IFLAB-BB F1911-0032ASINEX-REAG BAS 127673484,6-Difluoro-2-benzo[d]thiazolamine

4,6-difluorobenzothiazole-2-ylamineF1911-00324,6-Difluoro-2-benzothiazolamineMaybridge1_001141SCHEMBL474219orb3022967HMS544L19DTXSID10353236

Database identifiers

CAS: 119256-40-5
PubChem CID: 737406
DTXSID: DTXSID10353236
EC Number: 625-168-8
Nikkaji: J609.487B

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 67.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 5
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 216 · 216-220 °C
Boiling point: 306.8 · 306.8±45.0 °C(Predicted)
Density: 1.591 · 1.591±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
pka: 2.3 · 2.30±0.10(Predicted)
form: Powder
color: White to pale brown
Sensitive: Stench
InChI: 1S/C7H4F2N2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)
InChIKey: DDKKXSCVPKDRRS-UHFFFAOYSA-N
SMILES: Nc1nc2c(F)cc(F)cc2s1
CAS DataBase Reference: 119256 · 119256-40-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.