1-chloro-2-methylpropan-2-ol

• ChemBase ID: 88906
• Molecular Formular: C4H9ClO
• Molecular Mass: 108.56666
• Monoisotopic Mass: 108.03419259
• SMILES: ClCC(C)(C)O
• Canonical SMILES: ClCC(O)(C)C
• InChI: InChI=1S/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3
• InChIKey: JNOZGFXJZQXOSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-methylpropan-2-ol
• IUPAC Traditional name: 2-propanol, 1-chloro-2-methyl-
• Synonyms: 1-Chloro-2-methylpropan-2-ol; 2-(Chloromethyl)isopropanol; Chloro-tert-butanol; 1-chloro-2-methylpropan-2-ol; Chloro-tert-butyl alcohol; 1-Chloro-2-methyl-2-propanol; 1-Chloro-2-methyl-2-propanol; 氯叔丁醇; 1-氯-2-甲基-2-丙醇

Database IDs

• CAS Number: 558-42-9
• EC Number: 209-196-4
• MDL Number: MFCD00021807
• Beilstein Number: 1697054
• PubChem SID: 24855198; 24850217; 162075803
• PubChem CID: 68409

CALCULATED PROPERTIES

• Acid pKa: 14.535249
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8430645
• LogD (pH = 7.4): 0.8430644
• Log P: 0.8430645
• Molar Refractivity: 26.6616 cm^3
• Polarizability: 10.575196 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 124-125°C; 124-128 °C(lit.); 124-128°C
• Flash Point: 100.4 °F; 37°C; 38 °C; 38°C(100°F)
• Density: 1.05; 1.058; 1.058 g/mL at 25 °C(lit.)
• Refractive Index: 1.4400; n20/D 1.439; n20/D 1.439(lit.)
• Hydrophobicity(logP): 0.536

Safety Information

• Storage Warning: Flammable/Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10; 10-36/37/38
• Safety Statements: 23-24/25; 7-26-33-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3

Product Information

• Purity: ≥96.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: (CH3)2C(OH)CH2Cl

DETAILS

Sigma Aldrich - 167592

Packaging
50 mL in glass bottle