dichloropropanedinitrile

• ChemBase ID: 81082
• Molecular Formular: C3Cl2N2
• Molecular Mass: 134.9515
• Monoisotopic Mass: 133.94385337
• SMILES: N#CC(C#N)(Cl)Cl
• Canonical SMILES: N#CC(C#N)(Cl)Cl
• InChI: InChI=1S/C3Cl2N2/c4-3(5,1-6)2-7
• InChIKey: NCWGPYPDPWOJKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dichloropropanedinitrile
• IUPAC Traditional name: propanedinitrile, dichloro-
• Synonyms: Dichloropropane-1,3-dinitrile; 2,2-Dichloromalononitrile; Dichloromalononitrile; 二氯丙二腈

Database IDs

• CAS Number: 13063-43-9
• EC Number: 235-955-4
• MDL Number: MFCD00001841
• Beilstein Number: 906848
• PubChem SID: 162068201
• PubChem CID: 25660

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4196433
• LogD (pH = 7.4): 1.4196433
• Log P: 1.4196433
• Molar Refractivity: 26.9022 cm^3
• Polarizability: 9.90063 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-97°C; 97 °C(lit.); 97°C
• Flash Point: >110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 1.31; 1.310; 1.312 g/mL at 25 °C(lit.)
• Refractive Index: 1.4335; n20/D 1.431(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Lachrymatory
• RTECS: OO3740000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: 2810; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/37/38; 23/24/25-37/38-41
• Safety Statements: 26-27-37/39; 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331-H315-H335-H318; H301-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338; P261-P301+P310-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 95%; 96%
• Linear Formula: NCCCl2CN