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2-[(Triphenylmethyl)thio]acetic acid hydrazide structure
2-[(Triphenylmethyl)thio]acetic acid hydrazide structure

2-[(Triphenylmethyl)thio]acetic acid hydrazide

Iupac Name:guanidine;hydrochloride
CAS No.:50-01-1
Molecular Weight:95.53
1. Names and Identifiers
1.1 Name
2-[(Triphenylmethyl)thio]acetic acid hydrazide
1.2 Synonyms

Acetic acid, [(triphenylmethyl)thio]-, hydrazide Acetic acid, 2-[(triphenylmethyl)thio]-, hydrazide

1.3 CAS No.
50-01-1
1.4 CID
5742
1.5 Molecular Formula
C18H24O4Si (isomer)
1.6 Inchi
InChI=1S/CH5N3.ClH/c2-1(3)4;/h(H5,2,3,4);1H
1.7 InChkey
PJJJBBJSCAKJQF-UHFFFAOYSA-N
1.8 Canonical Smiles
C(=N)(N)N.Cl
1.9 Isomers Smiles
C(=N)(N)N.Cl
2. Properties
3.1 Melting point
180-185 °C(lit.)
3.1 Refractive index
n20/D 1.465
3.1 Precise Quality
95.02500
3.1 PSA
75.89000
3.1 logP
1.14090
3. Safety and Handling
4.1 Symbol
GHS07;
4.1 Signal Word
Warning
4.1 Risk Statements
22-36/38
4.1 Safety Statements
26-36-22
4.1 Hazard Declaration
H302 + H332; H315; H319
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261; P280; P301 + P312 + P330; P304 + P340 + P312; P305 + P351 + P338; P337 + P313
4.1 WGK Germany
1
4.1 RTECS
MF4300000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

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

P330 Rinse mouth.

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.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:95.53g/mol
  • Molecular Formula:C18H24O4Si
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:95.0250249
  • Monoisotopic Mass:95.0250249
  • Complexity:26.3
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:75.9
  • Heavy Atom Count:5
  • 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:2
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