2-methylpropyl (2S)-2-chloropropanoate

• ChemBase ID: 139213
• Molecular Formular: C7H13ClO2
• Molecular Mass: 164.62992
• Monoisotopic Mass: 164.06040734
• SMILES: C[C@@H](C(=O)OCC(C)C)Cl
• Canonical SMILES: CC(COC(=O)[C@@H](Cl)C)C
• InChI: InChI=1S/C7H13ClO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4H2,1-3H3/t6-/m0/s1
• InChIKey: AEEGJNJYJCGJFZ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl (2S)-2-chloropropanoate
• IUPAC Traditional name: 2-methylpropyl (2S)-2-chloropropanoate
• Synonyms: Isobutyl (S)-2-chloropropionate; (S)-2-氯丙酸异丁酯

Database IDs

• CAS Number: 83261-15-8
• EC Number: 280-349-5
• MDL Number: MFCD00082209
• Beilstein Number: 5727438
• PubChem SID: 162233461; 24873731
• PubChem CID: 157891

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2729595
• LogD (pH = 7.4): 2.2729595
• Log P: 2.2729595
• Molar Refractivity: 40.4041 cm^3
• Polarizability: 16.258932 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 156.2 °F; 69 °C
• Density: 1.017 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.423
• Optical Rotation: [α]20/D -11.5±0.5°, neat

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-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

Product Information

• Purity: ≥99.0% (sum of enantiomers, GC)
• Grade: puriss.
• Empirical Formula (Hill Notation): C7H13ClO2