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2-Propyn-1-aminium,N-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl- structure
2-Propyn-1-aminium,N-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl- structure

2-Propyn-1-aminium,N-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-

Iupac Name:4-azidobenzoic acid
CAS No.: 6427-66-3
Molecular Weight:163.136
Modify Date.: 2022-02-11 12:42
1. Names and Identifiers
1.1 Name
2-Propyn-1-aminium,N-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-
1.2 Synonyms

2-Propyn-1-aminium,N-[2-(dimethylamino)-2-oxoethyl]-N,N-dimethyl-(9CI)

1.3 CAS No.
6427-66-3
1.4 CID
3034184
1.5 Molecular Formula
C10H12N2S2 (isomer)
1.6 Inchi
InChI=1S/C7H5N3O2/c8-10-9-6-3-1-5(2-4-6)7(11)12/h1-4H,(H,11,12)
1.7 InChkey
PQXPAFTXDVNANI-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC=C1C(=O)O)N=[N+]=[N-]
1.9 Isomers Smiles
C1=CC(=CC=C1C(=O)O)N=[N+]=[N-]
2. Properties
3.1 Melting point
180 °C @ Solvent: Water
3.1 Precise Quality
163.03800
3.1 PSA
87.05000
3.1 logP
1.77936
3. Safety and Handling
4.1 Risk Statements
R5
4.1 Safety Statements
S15;S26;S36;S37;S39
4.1 Packing Group
III
4.1 Hazard Class
4.1
4.1 RIDADR
1479
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Self- reactive substances and mixtures, Type B

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity – single exposure, Category 3

Specific target organ toxicity – repeated exposure, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H241 Heating may cause a fire or explosion

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

H372 Causes damage to organs through prolonged or repeated exposure

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P234 Keep only in original packaging.

P235 Keep cool.

P240 Ground and bond container and receiving equipment.

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

P264 Wash ... thoroughly after handling.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

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

Response

P370+P380+P375 In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/…if you feel unwell.

P314 Get medical advice/attention if you feel unwell.

Storage

P403 Store in a well-ventilated place.

P411 Store at temperatures not exceeding …°C/…°F.

P420 Store separately.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 163.136g/mol
  • Molecular Formula: C10H12N2S2
  • Compound Is Canonicalized: True
  • XLogP3-AA:
  • Exact Mass: 163.038176411
  • Monoisotopic Mass: 163.038176411
  • Complexity: 215
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 51.7
  • Heavy Atom Count: 12
  • 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
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