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dipropyl [6-(2-chloro-4-methoxyphenoxy)hexyl]phosphonate structure
dipropyl [6-(2-chloro-4-methoxyphenoxy)hexyl]phosphonate structure

dipropyl [6-(2-chloro-4-methoxyphenoxy)hexyl]phosphonate

Iupac Name:1,3,5-trichloro-2-methoxybenzene
CAS No.:87-40-1
Molecular Weight:211.466
1. Names and Identifiers
1.1 Name
dipropyl [6-(2-chloro-4-methoxyphenoxy)hexyl]phosphonate
1.2 Synonyms

2-chloro-1-(6-dipropoxyphosphorylhexoxy)-4-methoxy-benzene 73514-88-2 CHEMBL160621 DTXSID00994278 Phosphonic acid, (6-(2-chloro-4-methoxyphenoxy)hexyl)-, dipropyl ester Phosphonic acid, [6-(2-chloro-4-methoxyphenoxy)hexyl]-, dipropyl ester phosphonic acid, P-[6-(2-chloro-4-methoxyphenoxy)hexyl]-, dipropyl ester

1.3 CAS No.
87-40-1
1.4 CID
6884
1.5 Molecular Formula
C18H29O5P (isomer)
1.6 Inchi
InChI=1S/C7H5Cl3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
1.7 InChkey
WCVOGSZTONGSQY-UHFFFAOYSA-N
1.8 Canonical Smiles
COC1=C(C=C(C=C1Cl)Cl)Cl
1.9 Isomers Smiles
COC1=C(C=C(C=C1Cl)Cl)Cl
2. Properties
3.1 Density
1.187
3.2 Melting Point
60-62 °C(lit.)
3.3 Boiling Point
507°C at 760 mmHg
3.4 Refractive Index
1.55
3.5 Flash Point
499.9°C
3. Safety and Handling
4.1 Risk Statements
22-36-39/23/24/25-23/24/25-11
4.2 Safety Statements
safetyDesc
4.3 Transport
UN 1230 3/PG 2
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

H413 May cause long lasting harmful effects to aquatic life

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.

P273 Avoid release to the environment.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/…if you feel unwell.

P330 Rinse mouth.

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:211.466g/mol
  • Molecular Formula:C18H29O5P
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:209.940598
  • Monoisotopic Mass:209.940598
  • Complexity:119
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:9.2
  • Heavy Atom Count:11
  • 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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