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118628-68-5 structure

Iupac Name:(1R,2R)-N,N'-dimethyl-1,2-diphenylethane-1,2-diamine
CAS No.:118628-68-5
Molecular Weight:240.35
Molecular Formula:C16H18N2O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C16H20N2/c1-17-15(13-9-5-3-6-10-13)16(18-2)14-11-7-4-8-12-14/h3-12,15-18H,1-2H3/t15-,16-/m1/s1
InChkey
BTHYVQUNQHWNLS-HZPDHXFCSA-N
Canonical Smiles
CNC(C1=CC=CC=C1)C(C2=CC=CC=C2)NC
Isomers Smiles
C[NH2+][C@H](C1=CC=CC=C1)[C@@H](C2=CC=CC=C2)[NH2+]C
Properties
Appearance
white crystals or powder
Melting Point
48-51 °C
Boiling Point
236.1 °C at 760 mmHg
Vapour
5.78E-05mmHg at 25°C
Solubility
moderate in Water
Stability
Stable.
HS Code
29215990
Safety and Handling
Risk Statements
R34
Safety Statements
S45
Safety

Risk Statements 20/21/22-41
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
R41:Risk of serious damage to the eyes.
Safety Statements 24/25
S24/25:Avoid contact with skin and eyes.
WGK Germany 1
F 3 

Sensitive
Hygroscopic
Transport
UN 3077 9 / PGIII
Specification

1.General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
2.Extinguishing Media: Use water spray, dry chemical, carbon dioxide, or chemical foam. 
4.Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
5.Storage: Store Lithium metaborate (CAS NO. 13453-69-5) in a cool, dry place. Store in a tightly closed container.
 

Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 118628-68-5 EC: ·ECHA C&L Inventory for CAS: CAS: 118628-68-5 EC:
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H400 Very toxic to aquatic life

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P273 Avoid release to the environment.

Response

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

P330 Rinse mouth.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:240.35g/mol
  • Molecular Formula:C16H18N2O2
  • Compound Is Canonicalized:True
  • Exact Mass:240.163
  • Monoisotopic Mass:240.163
  • Complexity:193
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:24.1A^2
  • Heavy Atom Count:18
  • Defined Atom Stereocenter Count:2
  • 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: AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAAQAAAADCjBGAQyAILAAACA AiBCAACCAAAgAAAIiIAIBIgIYCKAkRGUIAhgkAAIiAcQgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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