2-bromo-3-methylthiophene

• ChemBase ID: 14987
• Molecular Formular: C5H5BrS
• Molecular Mass: 177.0622
• Monoisotopic Mass: 175.92953316
• SMILES: c1c(c(sc1)Br)C
• Canonical SMILES: Cc1ccsc1Br
• InChI: InChI=1S/C5H5BrS/c1-4-2-3-7-5(4)6/h2-3H,1H3
• InChIKey: YYJBWYBULYUKMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methylthiophene
• IUPAC Traditional name: 1-bromo-2-methyl thiophene
• Synonyms: 2-Bromo-3-methylthiophene; 2-Bromo-3-methylthiophene 97%; 2-Bromo-3-methylthiophene; 2-溴-3-甲基噻吩

Database IDs

• CAS Number: 14282-76-9
• EC Number: 238-175-2
• MDL Number: MFCD00059741
• Beilstein Number: 105719
• PubChem SID: 24860449; 160978294
• PubChem CID: 84314

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2018578
• LogD (pH = 7.4): 3.2018578
• Log P: 3.2018578
• Molar Refractivity: 34.9877 cm^3
• Polarizability: 13.685187 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 173-176 °C(lit.); 173-176°C; 173-176°C
• Flash Point: 154.4 °F; 68 °C; 68°C; 68°C(154°F)
• Density: 1.572 g/mL at 25 °C(lit.); 1.580
• Refractive Index: 1.5710; n20/D 1.572(lit.)
• Hydrophobicity(logP): 3.192

Safety Information

• Storage Warning: IRRITANT-HARMFUL, KEEP COLD; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold/Store under Argon
• European Hazard Symbols: Toxic (T); X; Harmful (Xn)
• UN Number: 2810; UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 25-41
• Safety Statements: 26-36/37; 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318; H331-H302-H312-H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; 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 2810 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C5H5BrS

DETAILS

Sigma Aldrich - 337021

Packaging
1, 5 g in glass bottle