2-Chloro-6-nitrobenzothiazole

HCID 75476

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Basic information

CAS: 2407-11-6
Standard SMILES: O=[N+]([O-])c1ccc2nc(Cl)sc2c1
InChIKey: KUCSJGBXJBQHNI-UHFFFAOYSA-N
Molecular formula: C7H3ClN2O2S
Average molar mass: 214.63 g/mol
Monoisotopic mass: 213.96037602

Names & identifiers

Preferred name: 2-Chloro-6-nitrobenzothiazole
IUPAC: 2-chloro-6-nitro-1,3-benzothiazole
English name: 2-Chloro-6-nitrobenzothiazole
Molecular formula: C7H3ClN2O2S
Molecular weight: 214.63

Names & synonyms

2-Chloro-6-nitrobenzothiazole2407-11-6NSC 503418DTXSID90178803EINECS 219-302-0RefChem:469720DTXCID10101294219-302-02-chloro-6-nitrobenzo[d]thiazole2-chloro-6-nitro-1,3-benzothiazole2-Chloro-6-nitro-benzothiazoleMFCD00022852

Show more names

2-chloro-6-nitrolbenzothiazole2-Chloro-6-nitrobenzothiazole,95%2-Chloro-6-nitrobenzothiazole 97%

benzothiazole, 2-chloro-6-nitro-NSC5034186-NITRO-2-CHLOROBENZOTHIAZOLE6-Nitro-2-Chlorbenz6-Nitro-2-Chlorbenzothiazol2-chloro-6-nitrobenzthiazoleSCHEMBL1469222-chloro-6-nitro-benzothiazol

Database identifiers

CAS: 2407-11-6
PubChem CID: 75476
DTXSID: DTXSID90178803
ChEMBL: CHEMBL1213036
EC Number: 219-302-0
Nikkaji: J216.047A

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 87 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 13
Formal charge: 0
Complexity: 223

Physicochemical properties

Melting point: 192 · 192-195°C
Boiling point: 348.1 · 348.1±15.0 °C(Predicted)
Density: 1.65 · 1.650±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
form: solid
pka: -2.4 · -2.40±0.10(Predicted)
color: Off White
InChI: 1S/C7H3ClN2O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H
InChIKey: KUCSJGBXJBQHNI-UHFFFAOYSA-N
SMILES: [O-][N+](=O)c1ccc2nc(Cl)sc2c1
CAS DataBase Reference: 2407 · 2407-11-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29342000 · 29342000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.