(2S)-1-iodo-2-methylbutane

• ChemBase ID: 147906
• Molecular Formular: C5H11I
• Molecular Mass: 198.04531
• Monoisotopic Mass: 197.99054835
• SMILES: CC[C@H](C)CI
• Canonical SMILES: CC[C@@H](CI)C
• InChI: InChI=1S/C5H11I/c1-3-5(2)4-6/h5H,3-4H2,1-2H3/t5-/m0/s1
• InChIKey: RHBHXHXNWHTGSO-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-iodo-2-methylbutane
• IUPAC Traditional name: (2S)-1-iodo-2-methylbutane
• Synonyms: (S)-(+)-1-Iodo-2-methylbutane; (S)-(+)-1-碘-2-甲基丁烷

Database IDs

• CAS Number: 29394-58-9
• MDL Number: MFCD00079371
• PubChem SID: 24859643; 162242087
• PubChem CID: 5702528

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1406596
• LogD (pH = 7.4): 3.1406596
• Log P: 3.1406596
• Molar Refractivity: 37.8897 cm^3
• Polarizability: 14.953364 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 148 °C(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 1.525 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497(lit.)
• Optical Rotation: [α]20/D +5.7°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38-53
• Safety Statements: 26
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-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: 99%
• Contains: copper as stabilizer
• Linear Formula: C2H5CH(CH3)CH2I

DETAILS

Sigma Aldrich - 327131

Packaging
5 g in ampule