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4-chloro-2-fluoro-6-iodophenol structure
4-chloro-2-fluoro-6-iodophenol structure

4-chloro-2-fluoro-6-iodophenol

Iupac Name:sodium;2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetate
CAS No.: 151767-02-1
Molecular Weight:608.169
Modify Date.: 2022-02-11 10:00
1. Names and Identifiers
1.1 Name
4-chloro-2-fluoro-6-iodophenol
1.2 Synonyms

4-chloro-2-fluoro-6-iodophenol

1.3 CAS No.
151767-02-1
1.4 CID
23663996
1.5 Molecular Formula
C10H9NO5 (isomer)
1.6 Inchi
InChI=1S/C35H36ClNO3S.Na/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29;/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39);/q;+1/p-1/b15-10+;/t32-;/m1./s1
1.7 InChkey
LBFBRXGCXUHRJY-HKHDRNBDSA-M
1.8 Canonical Smiles
CC(C)(C1=CC=CC=C1CCC(C2=CC=CC(=C2)C=CC3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O.[Na+]
1.9 Isomers Smiles
CC(C)(C1=CC=CC=C1CC[C@H](C2=CC=CC(=C2)/C=C/C3=NC4=C(C=CC(=C4)Cl)C=C3)SCC5(CC5)CC(=O)[O-])O.[Na+]
2. Properties
3.1 Melting point
84-90°C
3.1 Precise Quality
607.19200
3.1 PSA
98.55000
3.1 logP
7.61330
3. Safety and Handling
4.1 Risk Statements
63-41-62
4.1 Safety Statements
26
4.1 WGK Germany
3
4.1 RTECS
GZ0698000
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: 608.169g/mol
  • Molecular Formula: C10H9NO5
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 607.1923871
  • Monoisotopic Mass: 607.1923871
  • Complexity: 898
  • Rotatable Bond Count: 12
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 98.6
  • Heavy Atom Count: 42
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 1
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADcfB+MCBEAAAAAAAAAAAAGAAAAAAAAAA8YMEAAAAAAACx9AAAHgYACAAADk6F3iCyyPIIEgioAyTyTACCgCAhBzAImCEwbpgIJvLhk5GEcAhkwAHo2AeYwOAPhAACAAISAAAIAAQABCQAAAAAAAAAAA==
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