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

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
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

5. Computational chemical data
  • Molecular Weight:342.22038g/mol
  • Molecular Formula:C17H27NO5
  • 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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