3-chloropropan-1-ol

• ChemBase ID: 74391
• Molecular Formular: C3H7ClO
• Molecular Mass: 94.54008
• Monoisotopic Mass: 94.01854252
• SMILES: OCCCCl
• Canonical SMILES: OCCCCl
• InChI: InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2
• InChIKey: LAMUXTNQCICZQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloropropan-1-ol
• IUPAC Traditional name: 3-chloro-1-propanol
• Synonyms: 3-CHLORO-1-PROPANOL; 1-Chloro-3-propanol; 3-Chloro-1-hydroxypropane; 3-Chloropropanol; 3-Chloropropyl alcohol; NSC 60190; 3-Chloro-1-propanol; 1-Chloro-3-hydroxypropane; Trimethylene chlorohydrin; 3-Chloropropan-1-ol; 1-氯-3-羟基丙烷; 三亚甲基氯醇; 3-氯-1-丙醇

Database IDs

• CAS Number: 627-30-5
• EC Number: 210-992-9
• MDL Number: MFCD00002943
• Beilstein Number: 773655
• PubChem SID: 162039310; 24892707; 24855776
• PubChem CID: 12313

CALCULATED PROPERTIES

• Acid pKa: 15.934597
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.20587252
• LogD (pH = 7.4): 0.2058725
• Log P: 0.20587252
• Molar Refractivity: 22.47 cm^3
• Polarizability: 8.753928 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -20°C; -20°C
• Boiling Point: 160-162 °C(lit.); 160-162°C; 160-162°C
• Flash Point: 167 °F; 73°C(163°F); 75 °C; 75°C
• Density: 1.131; 1.131 g/mL at 25 °C(lit.)
• Refractive Index: 1.4450; n20/D 1.445(lit.); n20/D 1.446

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Keep Cold
• RTECS: UA8930000
• European Hazard Symbols: Toxic (T); X; Harmful (Xn)
• UN Number: 2849; UN2849
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 22-36/37/38; R:25
• Safety Statements: 23-26-36/37; 26-36; S:28-36/37/39-45-53
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227-H303
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-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 2849 6.1/PG 3

Product Information

• Purity: ≥95.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: Cl(CH2)3OH

DETAILS

MP Biomedicals - 05210218

MP Biomedicals Rare Chemical collection

Sigma Aldrich - C46403

Packaging
25, 100, 500 g in glass bottle

Toronto Research Chemicals - C379200

Chloropropanols have mutagenic and carcinogenic properties. The 3-monochloropropanol (3-MCPD) is the main chloropropanol found in hydrolyzates of vegetable protein (HVP) made by acid hydrolysis.

REFERENCES

• Crews, C., et al.: Food Addit. Contam., 18, 271 (2001)
• Hamlet, C., et al.: Food Addit. Contam., 19, 15 (2001)
• Weisshaar, R., et al.: Eur. J. Lipid Sci. Technol., 112, 158 (2001)