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Home> Hot Product Listed C   > C.I. Reactive Red 3:1
1492-18-8 structure

C.I. Reactive Red 3:1

Iupac Name:calcium;(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropteridin-6-yl)methylamino]benzoyl]amino]pentanedioate
CAS No.:1492-18-8
Molecular Weight:511.508
Molecular Formula:C10H18O (isomer)
Names and Identifiers
Synonyms

Procion Red P 4BN ProcionBrilliant Red H 4BN Reactive Red 3:1

Inchi
InChI=1S/C20H23N7O7.Ca/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;/h1-4,9,12-13,22H,5-8H2,(H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);/q;+2/p-2/t12?,13-;/m0./s1
InChkey
KVUAALJSMIVURS-ZEDZUCNESA-L
Canonical Smiles
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Ca+2]
Isomers Smiles
C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)N[C@H](CCC(=O)O)C(=O)O
Properties
Density
1.12
Melting Point
240-250
Boiling Point
474.9°Cat760mmHg
Safety and Handling
Risk Statements
R36/37/38;R42/43
Safety Statements
S26;S36
Hazard Note
H315; H317; H319; H334; H335
Transport
OTH
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 1492-18-8 EC: C.I. Reactive Red 3:1 ·ECHA C&L Inventory for CAS: CAS: 1492-18-8 EC: C.I. Reactive Red 3:1
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Skin sensitization, Category 1

Eye irritation, Category 2

Respiratory sensitization, 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)

H315 Causes skin irritation

H317 May cause an allergic skin reaction

H319 Causes serious eye irritation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P272 Contaminated work clothing should not be allowed out of the workplace.

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

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

Response

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.

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

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

Storage

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

Computational chemical data
  • Molecular Weight:511.508g/mol
  • Molecular Formula:C10H18O
  • Compound Is Canonicalized:True
  • Exact Mass:511.113
  • Monoisotopic Mass:511.113
  • Complexity:918
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:221A^2
  • Heavy Atom Count:35
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
  • CACTVS Substructure Key Fingerprint: AAADceB7uAAAAAgAAAAAAAAAAAAAAAAAAAAwQIAAAAASAACBAAAAHgAQAAAADCjBmAYxyIPAAACo AiXS/ACCAAElAgAJiIGIZMiKYDLA1bGUIQhslgLYyce8rwCeCAAAAAAAAAAQAAAAAAAAAAAAAAAA AA==
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