thiophen-2-ylmethanamine

• ChemBase ID: 91229
• Molecular Formular: C5H7NS
• Molecular Mass: 113.18078
• Monoisotopic Mass: 113.02992023
• SMILES: s1c(ccc1)CN
• Canonical SMILES: NCc1cccs1
• InChI: InChI=1S/C5H7NS/c6-4-5-2-1-3-7-5/h1-3H,4,6H2
• InChIKey: FKKJJPMGAWGYPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: thiophen-2-ylmethanamine
• IUPAC Traditional name: thiophen-2-ylmethanamine
• Synonyms: Thiophene-2-methylamine; 2-(Aminomethyl)thiophene; 2-Thenylamine; 2-Thiophenemethylamine; 2-THENYL AMINE; 2-(Aminomethyl)thiophene; 2-Thiophenemethylamine; 噻吩-2-甲胺; 2-(氨甲基)噻吩; 2-噻吩甲胺

Database IDs

• CAS Number: 27757-85-3
• EC Number: 248-639-6
• MDL Number: MFCD00005460
• Beilstein Number: 106296
• PubChem SID: 24853197; 162077933
• PubChem CID: 34005

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.8760145
• LogD (pH = 7.4): -0.5208163
• Log P: 1.0118957
• Molar Refractivity: 31.4213 cm^3
• Polarizability: 12.341191 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 85-88°C/14mm; 95-99 °C/28 mmHg(lit.); 95-99°C/28mm
• Flash Point: 165.2 °F; 73°C; 73°C(163°F); 74 °C
• Density: 1.100; 1.103; 1.103 g/mL at 25 °C(lit.)
• Refractive Index: 1.5670; n20/D 1.5670(lit.)

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Air Sensitive/Store under Argon/Keep Cold
• European Hazard Symbols: Corrosive (C)
• UN Number: 3267; UN2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H227
• GHS Precautionary statements: P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3267 8/PG 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C5H7NS

DETAILS

MP Biomedicals - 05217777

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 220884

Packaging
5 g in glass bottle
Application
Reactant involved in synthesis of:
• Triazole-linked-thiopene conjugates for use as a biomimetic model for studies of metal detoxification and oxidative stress involving metallothionein1
• Serotonin 5-HT1A receptor antagonists which have neuroprotective affects against ischemic cell damage2
• Imidazole- and piperonyl-containing thiadiazoles and pyrimidines for use as inducible oxide synthase dimerization inhibitors3
• Optoelectronic segmented polyurethanes4Reactant involved in:
• Studies of organocatalyzed asymmetric reductive amination of ketones5
• Metal-free aerobic oxidative coupling of amines to imines6