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2-(Aminoiminomethyl)benzo[b]thien-6-yl 3-furancarboxylate structure
2-(Aminoiminomethyl)benzo[b]thien-6-yl 3-furancarboxylate structure

2-(Aminoiminomethyl)benzo[b]thien-6-yl 3-furancarboxylate

Iupac Name:(4S)-4-benzyl-1,3-oxazolidin-2-one
CAS No.:90719-32-7
Molecular Weight:177.19984
1. Names and Identifiers
1.1 Name
2-(Aminoiminomethyl)benzo[b]thien-6-yl 3-furancarboxylate
1.2 Synonyms

2-Amidino-benzo[b]thien-6-yl 3-furancarboxylate 3-Furancarboxylic acid, 2-(aminoiminomethyl)benzo[b]thien-6-yl ester

1.3 CAS No.
90719-32-7
1.4 CID
736225
1.5 Molecular Formula
C17H14ClN3O2 (isomer)
1.6 Inchi
InChI=1S/C10H11NO2/c12-10-11-9(7-13-10)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)/t9-/m0/s1
1.7 InChkey
OJOFMLDBXPDXLQ-VIFPVBQESA-N
1.8 Canonical Smiles
C1C(NC(=O)O1)CC2=CC=CC=C2
1.9 Isomers Smiles
C1[C@@H](NC(=O)O1)CC2=CC=CC=C2
2. Properties
3.1 Melting point
87-90℃
3.1 Refractive index
-14.5 ° (C=5, MeOH)
3.1 Precise Quality
177.07900
3.1 PSA
38.33000
3.1 logP
1.66630
3. Safety and Handling
4.1 Risk Statements
36/37/38
4.1 Safety Statements
S24/25
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H373 May cause damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

Response

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

P330 Rinse mouth.

P314 Get medical advice/attention if you feel unwell.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:177.19984g/mol
  • Molecular Formula:C17H14ClN3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.7
  • Exact Mass:177.078978594
  • Monoisotopic Mass:177.078978594
  • Complexity:187
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:38.3
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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