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1H-Inden-1-amine,3-(2,4-dichlorophenyl)-2,3-dihydro-N,N-dimethyl-, trans- (9CI) structure
1H-Inden-1-amine,3-(2,4-dichlorophenyl)-2,3-dihydro-N,N-dimethyl-, trans- (9CI) structure

1H-Inden-1-amine,3-(2,4-dichlorophenyl)-2,3-dihydro-N,N-dimethyl-, trans- (9CI)

Iupac Name:2H-benzotriazole
CAS No.:95-14-7
Molecular Weight:119.12400
1. Names and Identifiers
1.1 Name
1H-Inden-1-amine,3-(2,4-dichlorophenyl)-2,3-dihydro-N,N-dimethyl-, trans- (9CI)
1.2 Synonyms

[3-(2,4-Dichloro-phenyl)-indan-1-yl]-dimethyl-amine hydrochloride 3-(2,4-dichlorophenyl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine 86946-16-9 BDBM50021219 CHEMBL1194989 CHEMBL553648 DDDPI DTXSID901007212 N,N-Dimethyl-3-(2',4'-dichlorophenyl)indanamine N,N-dimethyl-3-(2’,4’-dichlorophenyl)indanamine

1.3 CAS No.
95-14-7
1.4 CID
7220
1.5 Molecular Formula
C13H22N2 (isomer)
1.6 Inchi
InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
1.7 InChkey
QRUDEWIWKLJBPS-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=NNN=C2C=C1
1.9 Isomers Smiles
C1=CC2=NNN=C2C=C1
2. 3D Conformer
3. Properties
3.1 Melting Point
97-99°C(lit.)
3.2 Vapour
2.5X10-5 mm Hg at 25 deg C (est)
3.3 Refractive Index
1.5589 (estimate)
3.4 Flash Point
129.2 °C
4. Safety and Handling
4.1 Risk Statements
R11; R20/21/22; R36/37/38; R5
4.2 Safety Statements
S26-S36/37-S61-S45-S36/37/39-S28A
4.3 PackingGroup
Z01
4.4 Transport
2811
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H411 Toxic to aquatic life with long lasting effects

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.

P273 Avoid release to the environment.

Response

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

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.

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

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:119.12400g/mol
  • Molecular Formula:C13H22N2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1
  • Exact Mass:119.048347172
  • Monoisotopic Mass:119.048347172
  • Complexity:92.5
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:41.6
  • Heavy Atom Count:9
  • 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
8. Question & Answer
  • Benzotriazoles contain a five-membered ring with three nitrogen atoms directly bonded to one another as substituents on a benzene ring. The compounds called methyl (or tolyl) derivatives have a methyl substituent on the benzene ring. Many other derivatives are possible and a number have been used i...
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