(2S)-2-chloro-3-methylbutanoic acid

• ChemBase ID: 152069
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: CC(C)[C@@H](C(=O)O)Cl
• Canonical SMILES: Cl[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)/t4-/m0/s1
• InChIKey: DDTJFSPKEIAZAM-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-chloro-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-chloro-3-methylbutanoic acid
• Synonyms: (S)-α-Chloroisovaleric acid; (S)-2-Chloro-3-methylbutyric acid; (S)-α-氯代异戊酸; (S)-2-氯-3-甲基丁酸

Database IDs

• CAS Number: 26782-74-1
• MDL Number: MFCD00067109
• Beilstein Number: 3648211
• PubChem SID: 162246214; 24855109
• PubChem CID: 5324925

CALCULATED PROPERTIES

• Acid pKa: 3.952128
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.2147638
• LogD (pH = 7.4): -1.4156235
• Log P: 1.7702576
• Molar Refractivity: 30.8864 cm^3
• Polarizability: 12.381878 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.144 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.443
• Optical Rotation: [α]20/D -1.0±0.5°, neat

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 3265 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C5H9ClO2

DETAILS

Sigma Aldrich - 25113

Packaging
1 mL in glass bottle