CAS 65858-50-6 5-(Bromomethyl)-2,1,3-benzothiadiazole (HCID 591004)

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Basic information

CAS: 65858-50-6
Standard SMILES: BrCc1ccc2nsnc2c1
InChIKey: JEPACAAYCVWCFI-UHFFFAOYSA-N
Molecular formula: C7H5BrN2S
Average molar mass: 229.1 g/mol
Monoisotopic mass: 227.93568126

Names & identifiers

Preferred name: 5-(Bromomethyl)-2,1,3-benzothiadiazole
IUPAC: 5-(bromomethyl)-2,1,3-benzothiadiazole
English name: 5-(Bromomethyl)-2,1,3-benzothiadiazole
Molecular formula: C7H5BrN2S
Molecular weight: 229.1

Names & synonyms

5-(Bromomethyl)-2,1,3-benzothiadiazole65858-50-6DTXSID80343624RefChem:300261DTXCID60294701865-442-65-(bromomethyl)benzo[c][1,2,5]thiadiazoleMFCD005448362,1,3-Benzothiadiazole, 5-(bromomethyl)-5-Bromomethyl-benzo[1,2,5]thiadiazole5-Bromomethylbenzo-2,1,3-thiadiazole5-(bromomethyl)benzo[c]1,2,5-thiadiazole

Show more names

BUTTPARK 75\50-315-(bromomethyl)piazthiole6-(bromomethyl)-2,1,3-benzothiadiazole2,1,3-Benzothiadiazole, 5-bromomethyl-5-(BroMoMethyl)benzo-2,1,3-thiadiazole5-(Bromomethyl)-2,1,3-benzothiadiazole, 95+%

ChemDiv2_002135SCHEMBL245270HMS1375B01ALBB-023063SBB079092STK7342335-bromomethylbenzo-2.1.3-thiadiazole5-bromomethylbenzo[2,1,3]thiadiazole

Database identifiers

CAS: 65858-50-6
PubChem CID: 591004
DTXSID: DTXSID80343624
EC Number: 865-442-6

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 54 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 144

Physicochemical properties

Melting point: 91 °C · 91 °C
Boiling point: 299.3 · 299.3±15.0 °C(Predicted)
Density: 1.776 · 1.776±0.06 g/cm3(Predicted)
pka: -0.29 · -0.29±0.36(Predicted)
form: solid
UNSPSC Code: 12352200 · 12352200
Symbol(GHS): 6 · GHS06,GHS07
Signal word: Danger
Hazard statements: 301 · H301-H315-H319-H335
Precautionary statements: 233 · P233-P260-P261-P264-P270-P271-P280-P301+P310-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501
Hazard Codes: C
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-36/37/39
Hazard Note: Corrosive
HazardClass: IRRITANT

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (50%)

Safety data

hs_code: 2934999090
risk_code: 20/21/22-36/37/38
Signal word: Danger
Symbol(GHS): GHS06,GHS07
hazard_code: C
hazard_note: Corrosive
safety_code: 26-36/37/39
hazard_class: IRRITANT
Hazard statements: H301-H315-H319-H335
Precautionary statements: P233-P260-P261-P264-P270-P271-P280-P301+P310-P302+P352-P304-P304+P340-P305+P351+P338-P312-P321-P330-P332+P313-P337+P313-P340-P362-P403-P403+P233-P405-P501