2-[chloro(phenyl)methylidene]propanedinitrile

• ChemBase ID: 146347
• Molecular Formular: C10H5ClN2
• Molecular Mass: 188.6131
• Monoisotopic Mass: 188.01412585
• SMILES: c1ccc(cc1)C(=C(C#N)C#N)Cl
• Canonical SMILES: N#CC(=C(c1ccccc1)Cl)C#N
• InChI: InChI=1S/C10H5ClN2/c11-10(9(6-12)7-13)8-4-2-1-3-5-8/h1-5H
• InChIKey: HGWXUOJXKLGEAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[chloro(phenyl)methylidene]propanedinitrile
• IUPAC Traditional name: 2-[chloro(phenyl)methylidene]propanedinitrile
• Synonyms: α-Chlorobenzylidenemalononitrile; α-氯苯亚甲基丙二腈

Database IDs

• CAS Number: 18270-61-6
• MDL Number: MFCD00134407
• PubChem SID: 162240545
• PubChem CID: 176977

CALCULATED PROPERTIES

• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3266234
• LogD (pH = 7.4): 2.3266234
• Log P: 2.3266234
• Molar Refractivity: 51.809 cm^3
• Polarizability: 19.038782 Å^3

PROPERTIES

Physical Property

• Melting Point: 68-70 °C(lit.)
• Boiling Point: 126 °C/0.1 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 3448
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-27-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3448 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: C6H5C(Cl)=C(CN)2

DETAILS

Sigma Aldrich - 375284

Packaging
5 g in glass bottle