3-{[(dimethylamino)methylidene]amino}phenyl N-methylcarbamate hydrochloride

• ChemBase ID: 156598
• Molecular Formular: C11H16ClN3O2
• Molecular Mass: 257.71664
• Monoisotopic Mass: 257.09310445
• SMILES: CNC(=O)Oc1cccc(c1)/N=C/N(C)C.Cl
• Canonical SMILES: CNC(=O)Oc1cccc(c1)/N=C/N(C)C.Cl
• InChI: InChI=1S/C11H15N3O2.ClH/c1-12-11(15)16-10-6-4-5-9(7-10)13-8-14(2)3;/h4-8H,1-3H3,(H,12,15);1H
• InChIKey: MYPKGPZHHQEODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(dimethylamino)methylidene]amino}phenyl N-methylcarbamate hydrochloride
• IUPAC Traditional name: formetanate hydrochloride
• Synonyms: Formetanate hydrochloride; 伐虫脒 盐酸盐

Database IDs

• CAS Number: 23422-53-9
• EC Number: 245-656-0
• MDL Number: MFCD00055560
• PubChem SID: 24869030; 24899220; 162250735
• PubChem CID: 31899

CALCULATED PROPERTIES

• Acid pKa: 14.771622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6955465
• LogD (pH = 7.4): -0.24719019
• Log P: 1.0769151
• Molar Refractivity: 63.6182 cm^3
• Polarizability: 23.266443 Å^3
• Polar Surface Area: 53.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FC2514000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/28-43-50/53
• Safety Statements: 24-28-37/39-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300 + H330-H317-H410
• GHS Precautionary statements: P260-P264-P273-P280-P284-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 1000 mg
• Empirical Formula (Hill Notation): C11H15N3O2 · HCl

DETAILS

Sigma Aldrich - 45514

Legal Information
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