1-chloropropan-2-ol

• ChemBase ID: 108807
• Molecular Formular: C3H7ClO
• Molecular Mass: 94.54008
• Monoisotopic Mass: 94.01854252
• SMILES: CC(O)CCl
• Canonical SMILES: CC(CCl)O
• InChI: InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3
• InChIKey: YYTSGNJTASLUOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloropropan-2-ol
• IUPAC Traditional name: 1-chloro-2-propanol
• Synonyms: CHLOROISOPROPYL ALCOHOL; 1-chloropropan-2-ol; Chloropropanol; Chloropropanol; Propylene chlorohydrin; 1-Chloro-2-propanol; sec-Propylene chlorohydrin; 1-Chloro-2-hydroxypropane; 氯丙醇; 丙氯仲醇; 氯丙醇; 1-氯-2-丙醇; 1-氯-2-丙醇 tech. 75% (其余主要为2-氯-丙醇)

Database IDs

• CAS Number: 127-00-4
• EC Number: 204-819-6
• MDL Number: MFCD00004530
• Beilstein Number: 773653
• Merck Index: 147850
• PubChem SID: 162095614; 24857557
• PubChem CID: 31370

CALCULATED PROPERTIES

• Acid pKa: 14.702879
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5624878
• LogD (pH = 7.4): 0.5624878
• Log P: 0.5624878
• Molar Refractivity: 22.0234 cm^3
• Polarizability: 8.754634 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126-127 °C(lit.); 126-127°C
• Flash Point: 125.6 °F; 51°C(123°F); 52 °C
• Density: 1.111; 1.111 g/mL at 25 °C(lit.)
• Refractive Index: 1.4370; n20/D 1.439; n20/D 1.439(lit.)

Safety Information

• RTECS: UA8942000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2611; UN2929
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 10-20-36/37/38; 10-21/22-23-36/37/38-68
• Safety Statements: 26-36/39; 4-9-20-23-26-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H315-H319-H332-H335; H301-H311-H330-H315-H319-H335-H226-H341
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P361-P405-P501A; 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 2611 6.1/PG 2

Product Information

• Purity: ≥97.0% (GC); 70%; tech. 75% (remainder mainly 2-chloro-1-propanol)
• Grade: purum
• Impurities: <25% 2-chloro-1-propanol
• Linear Formula: CH3CH(OH)CH2Cl+CH3CHClCH2OH

DETAILS

MP Biomedicals - 05208799

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 292087

Packaging
25 g in glass bottle