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Home> Hot Product Listed S   > smr000261448
55453-87-7 structure

smr000261448

Iupac Name:2-(11-oxo-6H-benzo[c][1]benzoxepin-2-yl)acetic acid
CAS No.:55453-87-7
Molecular Weight:268.268
Molecular Formula:C14H15CLN2O2 (isomer)
Names and Identifiers
Synonyms

(4-nitrophenyl)methyl 3-nitro-4-(pyrrolidin-1-yl)benzoate (4-nitrophenyl)methyl 3-nitro-4-pyrrolidin-1-ylbenzoate AC1NA6TJ CHEMBL1594631 HMS2541D13 MCULE-7559939168 MLS000392506 MOLPORT-009-246-155 sr-01000039986 SR-01000039986-1 Z19820189 ZINC5657287

Inchi
InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)
InChkey
QFGMXJOBTNZHEL-UHFFFAOYSA-N
Canonical Smiles
C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O
Properties
Melting Point
130-132°C
Refractive Index
1.635
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 55453-87-7 EC: smr000261448 ·ECHA C&L Inventory for CAS: CAS: 55453-87-7 EC: smr000261448
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

Storage

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:268.268g/mol
  • Molecular Formula:C14H15CLN2O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.4
  • Exact Mass:268.074
  • Monoisotopic Mass:268.074
  • Complexity:392
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:63.6A^2
  • Heavy Atom Count:20
  • 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: AAADccB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAABIAAAAABQAAAGgAACAAADASgmAIwDoAABgCI AqDSCAACCAAkIAAIiAEGCMgMJjaENRqCeWCk4BEIqYeKyPCOoAACAAAYAABAAAQAADAAAAAAAAAA AA==
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