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Ethyl 6-(3-chloropropyl)-2-pyridinecarboxylate structure
Ethyl 6-(3-chloropropyl)-2-pyridinecarboxylate structure

Ethyl 6-(3-chloropropyl)-2-pyridinecarboxylate

Iupac Name:(1S,3R,4R,5R)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-1,4,
5-trihydroxycyclohexane-1-carboxylic acid
CAS No.:327-97-9
Molecular Weight:354.30872
1. Names and Identifiers
1.1 Name
Ethyl 6-(3-chloropropyl)-2-pyridinecarboxylate
1.2 Synonyms

2-Pyridinecarboxylic acid, 6-(3-chloropropyl)-, ethyl ester

1.3 CAS No.
327-97-9
1.4 CID
1794427
1.5 Molecular Formula
C10H9NO6 (isomer)
1.6 Inchi
InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11-,12-,14-,16+/m1/s1
1.7 InChkey
CWVRJTMFETXNAD-JUHZACGLSA-N
1.8 Canonical Smiles
C1C(C(C(CC1(C(=O)O)O)OC(=O)C=CC2=CC(=C(C=C2)O)O)O)O
1.9 Isomers Smiles
C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O
2. Properties
3.1 Melting point
205-209℃
3.1 Refractive index
-37 ° (C=1, H2O)
3.1 Precise Quality
354.09500
3.1 PSA
164.75000
3.1 logP
-0.64590
3. Safety and Handling
4.1 Risk Statements
R68
4.1 Safety Statements
S24/25
4.1 WGK Germany
3
4.1 RTECS
GU8480000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Flammable liquids, Category 2

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Eye irritation, Category 2

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H225 Highly flammable liquid and vapour

H302 Harmful if swallowed

H312 Harmful in contact with skin

H319 Causes serious eye irritation

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P210 Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.

P233 Keep container tightly closed.

P240 Ground and bond container and receiving equipment.

P241 Use explosion-proof [electrical/ventilating/lighting/...] equipment.

P242 Use non-sparking tools.

P243 Take action to prevent static discharges.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

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.

P271 Use only outdoors or in a well-ventilated area.

Response

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P370+P378 In case of fire: Use ... to extinguish.

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.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

Storage

P403+P235 Store in a well-ventilated place. Keep cool.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:354.30872g/mol
  • Molecular Formula:C10H9NO6
  • Compound Is Canonicalized:True
  • XLogP3-AA:_0.4
  • Exact Mass:354.09508215
  • Monoisotopic Mass:354.09508215
  • Complexity:534
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:9
  • Topological Polar Surface Area:165
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:4
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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