5-Fluoro-2-methylbenzothiazole

HCID 597437CAS 399-75-7

Substructure search Find similar structures

Basic information

Standard SMILES: Cc1nc2cc(F)ccc2s1
InChIKey: LDBFGRGBYVULTJ-UHFFFAOYSA-N
Molecular formula: C8H6FNS
Average molar mass: 167.21 g/mol
Monoisotopic mass: 167.02049841

Names & identifiers

Preferred name: 5-Fluoro-2-methylbenzothiazole
IUPAC: 5-fluoro-2-methyl-1,3-benzothiazole
English name: 5-Fluoro-2-methylbenzothiazole
Molecular formula: C8H6FNS
Molecular weight: 167.2

Names & synonyms

5-Fluoro-2-methylbenzothiazole399-75-7DTXSID50344502RefChem:1072925DTXCID202955775-Fluoro-2-methylbenzo[d]thiazole5-Fluoro-2-methyl-1,3-benzothiazole2-Methyl-5-fluorobenzothiazoleMFCD001350185-Fluoro-2-methyl-benzothiazoleBenzothiazole, 5-fluoro-2-methyl-SCHEMBL1319670

Show more names

5-Fluoro-2-methylbenzothiazole>5-Fluoro-2-methylbenzothiazole97%5-Fluoro-2-methylbenzothiazole 97%5-FLUORO-2-METHYLBENZOTHIAZOLE 95+% GCBenzothiazole, 5-fluoro-2-methyl- (7CI,8CI,9CI)

SCHEMBL5572792CHEMBL3092380SCHEMBL30421999SBB0880935-Fluoro-2-methylbenzothiazole, 97%AKOS0158532235-Fluoro-2-methyl-1,3-benzothiazole #AS-61369

Database identifiers

CAS: 399-75-7
PubChem CID: 597437
DTXSID: DTXSID50344502
ChEMBL: CHEMBL3092380
EC Number: 183-021-9
Nikkaji: J265.910G

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 153

Physicochemical properties

Boiling point: 110 · 110-112 °C7 mm Hg(lit.)
Density: 1.256 g/mL · 1.256 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.584(lit.)
Flash point: 185 °F · 185 °F
storage temp.: Refrigerator, under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
pka: 1.51 · 1.51±0.10(Predicted)
color: Colourless to Pale Yellow
Specific Gravity: 1.256 · 1.256
InChI: InChI=1S/C8H6FNS/c1-5-10-7-4-6(9)2-3-8(7)11-5/h2-4H,1H3
InChIKey: LDBFGRGBYVULTJ-UHFFFAOYSA-N
SMILES: S1C2=CC=C(F)C=C2N=C1C
CAS DataBase Reference: 399 · 399-75-7(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 227 · H227
Precautionary statements: 210 · P210-P280-P403+P235-P501
PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
Hazard Codes: Xi
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2934208090 · 2934208090
Storage Class: 10 · 10 - Combustible liquids

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk: 3
hs_code: 2934208090
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
Storage Class: 10 - Combustible liquids
Hazard statements: H227
Precautionary statements: P210-P280-P403+P235-P501