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Home> Encyclopedia > Hot Product Listed 2   > 2H-Benzimidazol-2-one,1,3-dihydro-1-methyl-3-(4-piperidinyl)-
34598-49-7 structure

2H-Benzimidazol-2-one,1,3-dihydro-1-methyl-3-(4-piperidinyl)-

Iupac Name:5-bromo-2,3-dihydroinden-1-one
CAS No.:34598-49-7
Molecular Weight:211.058
Molecular Formula:C8H16O2SI (isomer)
Names and Identifiers
Synonyms

1-Methyl-3-(piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one 1-Methyl-3-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one 2-Benzimidazolinone,1-methyl-3-(4-piperidyl)- (7CI) 3-Methyl-1-(4-piperidinyl)-1,3-dihydro-2H-benzimidazole-2-one

Inchi
InChI=1S/C9H7BrO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h2-3,5H,1,4H2
InChkey
KSONICAHAPRCMV-UHFFFAOYSA-N
Canonical Smiles
C1CC(=O)C2=C1C=C(C=C2)Br
Properties
Appearance
Yellowish solid
Density
1.01
Melting Point
126-130℃
Boiling Point
200 °C(lit.)
Refractive Index
1.622
Flash Point
181.3 °C
HS Code
2914700090
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S26;S36/37/39
Specification

The 4-(2-Keto-3-methyl-1-benzimidazolinyl)piperidine with the cas number 53786-10-0 is also called 2H-Benzimidazol-2-one,1,3-dihydro-1-methyl-3-(4-piperidinyl)-. The IUPAC name is 1-methyl-3-piperidin-4-ylbenzimidazol-2-one. Its molecular formula is C13H17N3O. This chemical is yellowish solid.

The properties of the chemical are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 35.58 Å2; (11)Index of Refraction: 1.594; (12)Molar Refractivity: 65.625 cm3; (13)Molar Volume: 193.276 cm3; (14)Polarizability: 26.016 ×10-24cm3; (15)Surface Tension: 47.488 dyne/cm; (16)Enthalpy of Vaporization: 60.131 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: CN2C(=O)N(C1CCNCC1)c3ccccc23
(2)InChI: InChI=1/C13H17N3O/c1-15-11-4-2-3-5-12(11)16(13(15)17)10-6-8-14-9-7-10/h2-5,10,14H,6-9H2,1H3
(3)InChIKey: VEWTUUDVRSEVLC-UHFFFAOYAK

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H312 Harmful in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H332 Harmful if inhaled

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

P332+P313 If skin irritation occurs: Get medical advice/attention.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:211.058g/mol
  • Molecular Formula:C8H16O2SI
  • Compound Is Canonicalized:True
  • Exact Mass:209.968
  • Monoisotopic Mass:209.968
  • Complexity:178
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.1A^2
  • Heavy Atom Count:11
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcYBwIAAAEAAAAAAAAAAAAAAAAYAAAAAwAAAAAAAAAGABAAAAGgBAAAABrASAmAAwAIAAAACI AqBSAAACAAAkAAQIiAEAAOgIIDKAFRCAIQAggAAIi5cIiICOggAAEAAQAAAEAAAgACAAAAAACAAA AA==
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