CAS 2048-57-9 2-Isocyanatothiophene (HCID 2776375)

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Basic information

CAS: 2048-57-9
Standard SMILES: O=C=Nc1cccs1
InChIKey: QVLWPBIUVXZGRK-UHFFFAOYSA-N
Molecular formula: C5H3NOS
Average molar mass: 125.15 g/mol
Monoisotopic mass: 124.99353472

Names & identifiers

Preferred name: 2-Isocyanatothiophene
IUPAC: 2-isocyanatothiophene
English name: 2-Thienyl isocyanate
Molecular formula: C5H3NOS
Molecular weight: 125.15

Names & synonyms

2-isocyanatothiophene2048-57-9DTXSID10380027RefChem:262309DTXCID503310532-THIENYL ISOCYANATE2-ThienylisocyanateThiophene, 2-isocyanato-MFCD026777002-Thienyl isocyanate, tech gradeisocyanatothiophenethiophen-2-isocyanate

Show more names

BUTTPARK 90\06-30CHEMBRDG-BB 40021972-thiopheneisocyanate2-thienyl isocyanate 85%2-Thienyl isocyanate ,97%2-THIENYL ISOCYANATE, 98+%

thien-2-yl isocyanateThiophene,2-isocyanato-thienyl isocyanate2-thiophene-yl isocyanateSCHEMBL546504SCHEMBL1647904QVLWPBIUVXZGRK-UHFFFAOYSA-NSBB054891

Database identifiers

CAS: 2048-57-9
PubChem CID: 2776375
DTXSID: DTXSID10380027
EC Number: 876-851-4
Nikkaji: J465.651B

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 57.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 120

Physicochemical properties

Melting point: 108 °C · 108 °C
Boiling point: 36 · 36-38°C 1mm
Density: 1.24 · 1.24±0.1 g/cm3(Predicted)
form: Liquid
Sensitive: Moisture Sensitive/Lachrymatory
CAS DataBase Reference: 2048 · 2048-57-9(CAS DataBase Reference)
Symbol(GHS): 5 · GHS05,GHS06,GHS08
Signal word: Danger
Hazard statements: 301 · H301+H331-H315-H318-H317-H334-H335
Precautionary statements: 501 · P501-P261-P272-P270-P271-P264-P280-P284-P302+P352-P342+P311-P362+P364-P333+P313-P301+P310+P330-P304+P340+P311-P305+P351+P338+P310-P403+P233-P405
Hazard Codes: C,Xn
Risk Statements: 20 · 20/21/22-36/37/38-22
Safety Statements: 26 · 26-36/37/39-3
RIDADR: 2206 · 2206
Hazard Note

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H227 (50%): Combustible liquid [Warning Flammable liquids]

P210, P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P370+P378, P403, 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 CategoriesFlam. Liq. 4 (50%)

Safety data

ridadr: 2206
hs_code: 2934999090
risk_code: 20/21/22-36/37/38-22
Signal word: Danger
Symbol(GHS): GHS05,GHS06,GHS08
hazard_code: C,Xn
hazard_note: Harmful/Corrosive/Lachrymatory/Moisture Sensitive
safety_code: 26-36/37/39-3
Hazard statements: H301+H331-H315-H318-H317-H334-H335
Precautionary statements: P501-P261-P272-P270-P271-P264-P280-P284-P302+P352-P342+P311-P362+P364-P333+P313-P301+P310+P330-P304+P340+P311-P305+P351+P338+P310-P403+P233-P405