thiophene-2-carbonitrile

• ChemBase ID: 8746
• Molecular Formular: C5H3NS
• Molecular Mass: 109.14902
• Monoisotopic Mass: 108.9986201
• SMILES: c1cc(sc1)C#N
• Canonical SMILES: N#Cc1cccs1
• InChI: InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H
• InChIKey: CUPOOAWTRIURFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophene-2-carbonitrile
• IUPAC Traditional name: 2-cyanothiophene
• Synonyms: Thiophene-2-carbonitrile; 2-Thiophenecarbonitrile; Thiophene-2-carbonitrile; 2-Thiophenecarbonitrile; 2-Thiophenenitrile; 2-Cyanothiophene; Thiophene-2-carbonitrile; 2-氰基噻吩; 噻吩-2-甲腈; 2-噻吩甲腈; 噻吩-2-氰

Database IDs

• CAS Number: 1003-31-2
• EC Number: 213-706-0
• MDL Number: MFCD00005416
• Beilstein Number: 107035
• PubChem SID: 24849436; 160972053
• PubChem CID: 66087

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7422234
• LogD (pH = 7.4): 1.7422234
• Log P: 1.7422234
• Molar Refractivity: 28.6695 cm^3
• Polarizability: 10.835027 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 191-193°C; 191-193°C; 192 °C(lit.)
• Flash Point: 127.4 °F; 53 °C; 53°C; 81°C(178°F)
• Density: 1.171; 1.172; 1.172 g/mL at 25 °C(lit.)
• Refractive Index: 1.5630; 1.5650; n20/D 1.563(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Keep Cold; IRRITANT, IRRITANT-HARMFUL
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1993; UN3276
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; III
• Risk Statements: 10-22-37/38-41; 20/21/22-36/38
• Safety Statements: 26-39; 9-26-36/37-60
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H302-H315-H318-H335; H301-H312-H332-H315-H319-H227
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 97%; 98%; 99%
• Empirical Formula (Hill Notation): C5H3NS

DETAILS

Sigma Aldrich - 154385

Packaging
10, 50 g in glass bottle