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T6854129 structure
T6854129 structure

T6854129

Iupac Name:ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate
CAS No.:100646-51-3
Molecular Weight:372.805
1. Names and Identifiers
1.1 Name
T6854129
1.2 Synonyms

2-{[(phenanthridin-6-yl)methyl]sulfanyl}pyridin-1-ium-1-olate AB01318768-02 MOLPORT-009-365-057 Z89683360 ZINC20033652

1.3 CAS No.
100646-51-3
1.4 CID
1617113
1.5 Molecular Formula
C15H11Cl2N5O (isomer)
1.6 Inchi
InChI=1S/C19H17ClN2O4/c1-3-24-19(23)12(2)25-14-5-7-15(8-6-14)26-18-11-21-17-10-13(20)4-9-16(17)22-18/h4-12H,3H2,1-2H3/t12-/m1/s1
1.7 InChkey
OSUHJPCHFDQAIT-GFCCVEGCSA-N
1.8 Canonical Smiles
CCOC(=O)C(C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
1.9 Isomers Smiles
CCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=CN=C3C=C(C=CC3=N2)Cl
2. Properties
3.1 Melting point
76-77℃
3.1 Refractive index
1.604
3.1 Vapour pressure
2.78E-10mmHg at 25°C
3.1 Precise Quality
372.08800
3.1 PSA
70.54000
3.1 logP
4.40590
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R21/22
4.1 Safety Statements
36/37
4.1 Hazard Declaration
H302-H312-H413
4.1 RIDADR
UN3077 9/PG 3
4.1 Caution Statement
P280
4.1 WGK Germany
3
4.1 RTECS
UA2458257
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

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

H312 Harmful in contact with skin

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/\u2026if you feel unwell.

P330 Rinse mouth.

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

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

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

P362+P364 Take off contaminated clothing and wash it before reuse.

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:372.805g/mol
  • Molecular Formula:C15H11Cl2N5O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:372.0876847
  • Monoisotopic Mass:372.0876847
  • Complexity:459
  • Rotatable Bond Count:7
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:70.5
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:1
  • 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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