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Benzenamine, 2-(diazomethyl)- structure
Benzenamine, 2-(diazomethyl)- structure

Benzenamine, 2-(diazomethyl)-

Iupac Name:(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CAS No.:1148-11-4
Molecular Weight:249.26
1. Names and Identifiers
1.1 Name
Benzenamine, 2-(diazomethyl)-
1.2 CAS No.
1148-11-4
1.3 CID
101987
1.4 Molecular Formula
C16H26ClNO3 (isomer)
1.5 Inchi
InChI=1S/C13H15NO4/c15-12(16)11-7-4-8-14(11)13(17)18-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,15,16)/t11-/m0/s1
1.6 InChkey
JXGVXCZADZNAMJ-NSHDSACASA-N
1.7 Canonical Smiles
C1CC(N(C1)C(=O)OCC2=CC=CC=C2)C(=O)O
1.8 Isomers Smiles
C1C[C@H](N(C1)C(=O)OCC2=CC=CC=C2)C(=O)O
2. Properties
3.1 Melting point
75-77 °C
3.1 Boiling point
380.3°C at 760 mmHg
3.1 Refractive index
-40 ° (C=2, EtOH)
3.1 Flash Point
195.6°C
3.1 Precise Quality
249.100113
3.1 PSA
66.84000
3.1 logP
1.81010
3. Safety and Handling
4.1 Risk Statements
62-36/37/38-20/21/22
4.1 Safety Statements
22-24/25-36-26
4.1 Hazard Class
IRRITANT
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
3
4.1 RTECS
UY0745000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H318 Causes serious eye damage

Precautionary statement(s)
Prevention

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

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

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:249.26g/mol
  • Molecular Formula:C16H26ClNO3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:249.10010796
  • Monoisotopic Mass:249.10010796
  • Complexity:312
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:66.8
  • Heavy Atom Count:18
  • 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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