2-(Benzylthio)-3-nitropyridine

HCID 507300CAS 69212-31-3

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Basic information

Standard SMILES: O=[N+]([O-])c1cccnc1SCc1ccccc1
InChIKey: CRGAGHBQCBIQPJ-UHFFFAOYSA-N
Molecular formula: C12H10N2O2S
Average molar mass: 246.29 g/mol
Monoisotopic mass: 246.04629874

Names & identifiers

Preferred name: 2-(Benzylthio)-3-nitropyridine
IUPAC: 2-benzylsulfanyl-3-nitropyridine
English name: 2-(BENZYLTHIO)-3-NITROPYRIDINE
Molecular formula: C12H10N2O2S
Molecular weight: 246.29

Names & synonyms

2-(Benzylthio)-3-nitropyridineRefChem:459815684-695-169212-31-32-benzylsulfanyl-3-nitropyridine3-Nitro-2-benzylsulfanylpyridine2-benzylsulfanyl-3-nitro-pyridine2-(benzylsulfanyl)-3-nitropyridineMFCD00209547MLS001181566DTXSID509638383-nitro-2-(phenylmethylthio)pyridine

Show more names

2-(BENZYLTHIO)-3-NITROPYRIDINE ISO 9001：2015 REACH

CCG-2443122-(Benzylthio)-3-nitropyridine, 98%AS-381642-benzylthio-3-nitropyridinePyridine,3-nitro-2-[(phenylmethyl)thio]-Pyridine, 3-nitro-2-[(phenylmethyl)thio]-FT-0689868SCHEMBL393514

Database identifiers

CAS: 69212-31-3
PubChem CID: 507300
DTXSID: DTXSID50963838
ChEMBL: CHEMBL1539439
EC Number: 684-695-1

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 84 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 251

Experimental & physicochemical properties

Solubility0.3 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point: 70 · 70-72 °C (lit.)
Boiling point: 394.6 · 394.6±37.0 °C(Predicted)
Density: 1.32 · 1.32±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
form: solid
pka: -0.58 · -0.58±0.22(Predicted)
Appearance: Off-white to yellow Solid
InChI: InChI=1S/C12H10N2O2S/c15-14(16)11-7-4-8-13-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKey: CRGAGHBQCBIQPJ-UHFFFAOYSA-N
SMILES: C1(SCC2=CC=CC=C2)=NC=CC=C1[N+]([O-])=O
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
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.