CAS 16689-02-4 5-Nitrothiophene-2-carbonitrile (HCID 519294)

Names & identifiers

Preferred name: 5-Nitrothiophene-2-carbonitrile
IUPAC: 5-nitrothiophene-2-carbonitrile
English name: 5-Nitrothiophene-2-carbonitrile
Molecular formula: C5H2N2O2S
Molecular weight: 154.15

Names & synonyms

5-Nitrothiophene-2-carbonitrile16689-02-4DTXSID10333957RefChem:103281DTXCID50285047623-748-5FLYONFCGDKAMIH-UHFFFAOYSA-N5-Nitro-2-thiophenecarbonitrile2-Thiophenecarbonitrile, 5-nitro-MFCD000524015-Nitrothiophene-2-carbonitirileMaybridge1_005980

Show more names

5-Nitro-2-cyanothiopheneAKOS 92290BUTTPARK 121\04-205-CYANO-2-NITROTHIOPHENE2-Nitrothiophene-5-carbonitrile2-Thiophenecarbonitrile,5-nitro-5-Nitrothiophene-2-carbonitrile 98%

SCHEMBL2223275-nitrothiophen-2-carbonitrileHMS558H185-nitro-thiophene-2-carbonitrileAC-26755SY0119872-Cyano-5-nitrothiophene5-nitro-2-thiophene

Database identifiers

CAS: 16689-02-4
PubChem CID: 519294
DTXSID: DTXSID10333957
ChEMBL: CHEMBL2323851
EC Number: 623-748-5
Nikkaji: J350.589H

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 97.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 192

Physicochemical properties

Melting point: 42 · 42-46 °C
Boiling point: 273.9 · 273.9±25.0 °C(Predicted)
Density: 1.5 · 1.50±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Appearance: White to yellow Solid
BRN: 123934 · 123934
InChI: InChI=1S/C5H2N2O2S/c6-3-4-1-2-5(10-4)7(8)9/h1-2H
InChIKey: FLYONFCGDKAMIH-UHFFFAOYSA-N
SMILES: C1(C#N)SC([N+]([O-])=O)=CC=1
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H318-H335
Precautionary statements: 280 · P280-P301+P310+P330-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-37/38-41
Safety Statements: 26 · 26-36/37/39
RIDADR: 3439 · UN 3439 6.1/PG 3
WGK Germany: 3 · 3
F: 10 · 10-13-23
HazardClass: 6.1 · 6.1
PackingGroup: III
HS Code: 29349990 · 29349990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralEye · Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (89.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, 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. 3 (89.1%)

Safety data

F: 10-13-23
PPE: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
wgk: 3
ridadr: UN 3439 6.1/PG 3
hs_code: 29349990
risk_code: 22-37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: 6.1
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
packing_group: III
target organs: Respiratory system
Hazard statements: H301-H315-H318-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 3 OralEye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P301+P310+P330-P302+P352-P305+P351+P338+P310