(benzylsulfanyl)methanimidamide hydrochloride

• ChemBase ID: 106780
• Molecular Formular: C8H11ClN2S
• Molecular Mass: 202.70434
• Monoisotopic Mass: 202.03314704
• SMILES: Cl.NC(=N)SCc1ccccc1
• Canonical SMILES: NC(=N)SCc1ccccc1.Cl
• InChI: InChI=1S/C8H10N2S.ClH/c9-8(10)11-6-7-4-2-1-3-5-7;/h1-5H,6H2,(H3,9,10);1H
• InChIKey: WJAASTDRAAMYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (benzylsulfanyl)methanimidamide hydrochloride
• IUPAC Traditional name: benzylsulfanylmethanimidamide hydrochloride
• Synonyms: S-BENZYLISOTHIURONIUM CHLORIDE; S-Benzylisothiourea hydrochloride; S-Benzylthiuronium chloride; 2-Benzyl-2-thiopseudourea hydrochloride; S-Benzylisothiourea hydrochloride; 2-Benzyl-2-thiopseudourea hydrochloride; S-Benzylthiouronium chloride; S-Benzylisothiouronium chloride; 2-BENZYL-2-THIOPSEUDOUREA HYDROCHLORIDE; S-苄基异硫脲 盐酸盐; S-苄基氯化异硫脲; 苄基异硫脲 盐酸盐; S-苄基硫脲盐酸盐; S-苄基异硫脲 盐酸盐; S-苄基异硫脲盐酸盐

Database IDs

• CAS Number: 538-28-3
• EC Number: 208-688-6
• MDL Number: MFCD00012583
• Beilstein Number: 3656719
• Merck Index: 141146
• PubChem SID: 24855097; 162094552; 24848206
• PubChem CID: 10852

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.38026866
• LogD (pH = 7.4): -0.30601352
• Log P: 2.0341556
• Molar Refractivity: 59.6411 cm^3
• Polarizability: 18.963694 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172-177 °C; 173-176°C; 177-179 °C(lit.)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: UM0738000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811; UN2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 25
• Safety Statements: 20-36-45; 36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300; H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A; P264-P301 + P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥98.0% (AT); 98%; 98+%
• Grade: purum
• Linear Formula: C6H5CH2SC(=NH)NH2 · HCl; NH2C(SCH2C6H5)=NH · HCl

DETAILS

MP Biomedicals - 05201396

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 251038

Packaging
25, 100 g in glass bottle