3D Mol Similar

T6854129

Iupac Name：ethyl (2R)-2-[4-(6-chloroquinoxalin-2-yl)oxyphenoxy]propanoate

CAS No.：100646-51-3

Molecular Weight：372.805

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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

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5. Computational chemical data

Molecular Weight：372.805g/mol
Molecular Formula：C_₁₅H_₁₁Cl_₂N_₅O
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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