CAS 106086-78-6 2-(Bromomethyl)-1,3-benzothiazole (HCID 2776258)

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Basic information

CAS: 106086-78-6
Standard SMILES: BrCc1nc2ccccc2s1
InChIKey: WFLCAOGKZQTOIG-UHFFFAOYSA-N
Molecular formula: C8H6BrNS
Average molar mass: 228.11 g/mol
Monoisotopic mass: 226.94043229

Names & identifiers

Preferred name: 2-(Bromomethyl)-1,3-benzothiazole
IUPAC: 2-(bromomethyl)-1,3-benzothiazole
English name: 2-(BROMOMETHYL)-1,3-BENZOTHIAZOLE
Molecular formula: C8H6BrNS
Molecular weight: 228.11

Names & synonyms

2-(bromomethyl)-1,3-benzothiazole106086-78-6DTXSID40379929RefChem:253304DTXCID00330955642-636-72-(Bromomethyl)benzo[d]thiazole2-(bromomethyl)benzothiazoleMFCD004611952-Bromomethyl-1,3-benzothiazole2-Bromomethylbenzothiazole2-(Bromomethyl)benzothiazole, 96%

Show more names

Benzothiazole,2-(broMoMethyl)-2-(Bromomethyl)-1,3-benzothiazol2-(bromethyl)benzenebenzothiazole2-(Bromomethyl)benzothiazole, 98+%[(Benzo[d]thiazol-2-yl)methyl]bromide2-(Bromomethyl)-1,3-benzothiazole ,95%

B6226EN300-99101Benzothiazole, 2-(bromomethyl)-2-BroMoMethyl benzothizaoleFT-06087362-Bromomethyl benzothiazole2-Bromomethyl-benzothiazoleSCHEMBL190078

Database identifiers

CAS: 106086-78-6
PubChem CID: 2776258
DTXSID: DTXSID40379929
EC Number: 642-636-7

Properties

Computed structural properties

XLogP: 3.2
Topological polar surface area: 41.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 142

Physicochemical properties

Melting point: 47 °C · 47 °C
Boiling point: 288 ℃ · 288℃
Density: 1.68 · 1.680
Flash point: 128 ℃ · 128℃
storage temp.: 2 · Inert atmosphere,2-8°C
pka: 0.38 · 0.38±0.10(Predicted)
form: crystalline powder
color: Pale yellow
CAS DataBase Reference: 106086 · 106086-78-6(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 314 · H314-H302-H315-H318-H335
Precautionary statements: 260 h-P301+P330+P331-P303+P361+P353-P405-P501a-P261-P280-P305+P351+P338 · P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P261-P280-P305+P351+P338
Hazard Codes: Xi,C,Xn
Risk Statements: 34 · 34-41-37/38-22

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (82.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 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 CategoriesAcute Tox. 4 (82.6%)

Safety data

ridadr: 3261
hs_code: 2934208090
risk_code: 34-41-37/38-22
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi,C,Xn
hazard_note: Irritant
safety_code: 26-36/37/39-36/37/3945-39
hazard_class: 8
packing_group: III
Hazard statements: H314-H302-H315-H318-H335
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P405-P501a-P261-P280-P305+P351+P338