1-chloro-3-isocyanatopropane

• ChemBase ID: 146402
• Molecular Formular: C4H6ClNO
• Molecular Mass: 119.54954
• Monoisotopic Mass: 119.0137915
• SMILES: C(CN=C=O)CCl
• Canonical SMILES: ClCCCN=C=O
• InChI: InChI=1S/C4H6ClNO/c5-2-1-3-6-4-7/h1-3H2
• InChIKey: RQAVSDINDRNIKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-isocyanatopropane
• IUPAC Traditional name: 1-chloro-3-isocyanatopropane
• Synonyms: 1-chloro-3-isocyanatopropane; 3-Chloropropyl isocyanate; 3-氯丙基异氰酸酯; 3-氯丙基异氰酯

Database IDs

• CAS Number: 13010-19-0
• EC Number: 000-000-0
• MDL Number: MFCD00010384
• Beilstein Number: 1098789
• PubChem SID: 24857045; 162240599
• PubChem CID: 166752

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.68183005
• LogD (pH = 7.4): 0.68183005
• Log P: 0.68183005
• Molar Refractivity: 27.5469 cm^3
• Polarizability: 10.516869 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152-154 °C(lit.); 152-154°C
• Flash Point: 143.6 °F; 61°C(141°F); 62 °C
• Density: 1.165; 1.165 g/mL at 25 °C(lit.)
• Refractive Index: 1.4520; n20/D 1.452(lit.)
• Hydrophobicity(logP): -0.098

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2206; UN2206
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; II
• Risk Statements: 20/21/22-36/37; 23/25-37/38-41-42
• Safety Statements: 23-26-27-28-36/37/39; 23-26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H300-H330-H315-H335-H334-H318-H227; H302-H312-H319-H332-H335
• GHS Precautionary statements: P210-P301+P310-P304+P340-P305+P351+P338-P320-P330-P405-P501A; P261-P280-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 2206 6.1/PG 3

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: Cl(CH2)3NCO

DETAILS

Sigma Aldrich - 282405

Packaging
1, 5 g in glass bottle