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Home> Hot Product Listed 1   > (1s,2s,3r,4s,5s)- 2-tert-butoxy-carbonylamino-4,6,6-trimethylbi-cyclo[3.1.1]heptane-3-carboxylic aci...
63927-23-1 structure

(1s,2s,3r,4s,5s)- 2-tert-butoxy-carbonylamino-4,6,6-trimethylbi-cyclo[3.1.1]heptane-3-carboxylic acid

Iupac Name:5-bromo-8-nitroisoquinoline
CAS No.:63927-23-1
Molecular Weight:253.055
Molecular Formula:C11H10FIO3 (isomer)
Names and Identifiers
Synonyms

mfcd11505106 OR080571

Inchi
InChI=1S/C9H5BrN2O2/c10-8-1-2-9(12(13)14)7-5-11-4-3-6(7)8/h1-5H
InChkey
ULGOLOXWHJEZNZ-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=C2C=CN=CC2=C1[N+](=O)[O-])Br
Properties
Melting Point
136-140℃
Refractive Index
1.707
HS Code
2933499090
Safety and Handling
Risk Statements
R25;R37/38;R41
Safety Statements
S26;S39
Transport
UN 2811
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H318 Causes serious eye damage

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.

Response

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

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

P330 Rinse mouth.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

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:253.055g/mol
  • Molecular Formula:C11H10FIO3
  • Compound Is Canonicalized:True
  • Exact Mass:251.953
  • Monoisotopic Mass:251.953
  • Complexity:231
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:58.7A^2
  • Heavy Atom Count:14
  • 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: AAADcYBzMAAAEAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACx8AAAHABEAAABrAjBGgQ8wNIYUACh AjRnRwCCgCAxAiQo2CA4ZLoIIGLA0NGEJAhggADIyhcQgIAOgAAgUAASgAAAAECgACUAAAAAAAAA AA==
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