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N-(4-Fluorobenzyl)-2-iodoaniline structure
N-(4-Fluorobenzyl)-2-iodoaniline structure

N-(4-Fluorobenzyl)-2-iodoaniline

Iupac Name:disodium;[[[5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-oxidophosphoryl] hydrogen phosphate
CAS No.:105931-36-0
Molecular Weight:568.128
1. Names and Identifiers
1.1 Name
N-(4-Fluorobenzyl)-2-iodoaniline
1.2 Synonyms

Benzenemethanamine, 4-fluoro-N-(2-iodophenyl)- N-(4-Fluorobenzyl)-2-iodoaniline, 97% N-(4-Fluorobenzyl)-2-iodoaniline, 97% 97%

1.3 CAS No.
105931-36-0
1.4 CID
53398643
1.5 Molecular Formula
C10H11NO2S (isomer)
1.6 Inchi
InChI=1S/C10H15N4O15P3.2Na/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17;;/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18);;/q;2*+1/p-2
1.7 InChkey
VAVBVQQGSPMFDU-UHFFFAOYSA-L
1.8 Canonical Smiles
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)NC(=O)NC2=O.[Na+].[Na+]
1.9 Isomers Smiles
C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)([O-])OP(=O)(O)[O-])O)O)NC(=O)NC2=O.[Na+].[Na+]
2. 3D Conformer
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin irritation, Category 2

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301 Toxic if swallowed

H311 Toxic in contact with skin

H315 Causes skin irritation

H319 Causes serious eye irritation

H330 Fatal if inhaled

H335 May cause respiratory 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.

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

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

P284 [In case of inadequate ventilation] wear respiratory protection.

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

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

P330 Rinse mouth.

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

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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.

P310 Immediately call a POISON CENTER/doctor/\u2026

P320 Specific treatment is urgent (see ... on this label).

Storage

P405 Store locked up.

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

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight:568.128g/mol
  • Molecular Formula:C10H11NO2S
  • Compound Is Canonicalized:True
  • Exact Mass:567.939
  • Monoisotopic Mass:567.939
  • Complexity:901
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:16
  • Heavy Atom Count:34
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:4
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:3
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