1,3-Benzenedicarboxylic acid, 2-methoxy-5-methyl-, 1,3-dimethyl ester structure

3D Mol Similar

1,3-Benzenedicarboxylic acid, 2-methoxy-5-methyl-, 1,3-dimethyl ester

Iupac Name：1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole

CAS No.：60207-90-1

Molecular Weight：342.22038

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1. Names and Identifiers

1.1 Name: 1,3-Benzenedicarboxylic acid, 2-methoxy-5-methyl-, 1,3-dimethyl ester
1.2 Synonyms: 1,3-Benzenedicarboxylic acid, 2-methoxy-5-methyl-, dimethyl ester 1,3-Dimethyl 2-methoxy-5-methylbenzene-1,3-dicarboxylate

1.3 CAS No.: 60207-90-1

1.4 CID: 43234

1.5 Molecular Formula: C₁₇H₂₇NO₅ (isomer)

1.6 Inchi: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3

1.7 InChkey: STJLVHWMYQXCPB-UHFFFAOYSA-N

1.8 Canonical Smiles: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl

1.9 Isomers Smiles: CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl

2. Properties

3.1 Melting point: <25 °C

3.1 Refractive index: 1.623

3.1 Vapour pressure: 4.20e-07 mmHg

3.1 Precise Quality: 341.07000

3.1 PSA: 49.17000

3.1 logP: 3.65340

3. Safety and Handling

4.1 Symbol: GHS06, GHS09

4.1 Signal Word: Danger

4.1 Risk Statements: R22

4.1 Safety Statements: 36/37-46-60-61-45-16-7

4.1 Hazard Declaration: H302-H317-H330-H410

4.1 RIDADR: UN3082

4.1 Caution Statement: P260-P280-P301 + P312 + P330-P304 + P340 + P310-P403 + P233

4.1 WGK Germany: 3

4.1 RTECS: XZ4620000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H317 May cause an allergic skin reaction H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. 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/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P391 Collect spillage.
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：342.22038g/mol
Molecular Formula：C_₁₇H_₂₇NO_₅
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：341.0697822
Monoisotopic Mass：341.0697822
Complexity：377
Rotatable Bond Count：5
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：4
Topological Polar Surface Area：49.2
Heavy Atom Count：22
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：2
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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