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Methyl 5-(2-methylphenyl)-1H-pyrrole-3-carboxylate structure
Methyl 5-(2-methylphenyl)-1H-pyrrole-3-carboxylate structure

Methyl 5-(2-methylphenyl)-1H-pyrrole-3-carboxylate

CAS No.:80621-81-4
Molecular Weight:785.891
1. Names and Identifiers
1.1 Name
Methyl 5-(2-methylphenyl)-1H-pyrrole-3-carboxylate
1.2 Synonyms

1H-Pyrrole-3-carboxylic acid, 5-(2-methylphenyl)-, methyl ester

1.3 CAS No.
80621-81-4
1.4 CID
6436173
1.5 Molecular Formula
C9H11Cl2NO (isomer)
1.6 Inchi
InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1
1.7 InChkey
NZCRJKRKKOLAOJ-XRCRFVBUSA-N
1.8 Canonical Smiles
CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)C
1.9 Isomers Smiles
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2N6C=CC(=CC6=N5)C)O)/C
2. Properties
3.1 Melting point
200-205°C(dec)
3.1 Refractive index
1.633
3.1 Precise Quality
785.35200
3.1 PSA
198.38000
3.1 logP
6.29580
3. Safety and Handling
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
KD1576000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H312 Harmful in contact with skin

H332 Harmful if inhaled

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

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

Response

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.

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

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:785.891g/mol
  • Molecular Formula:C9H11Cl2NO
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.9
  • Exact Mass:785.35235945
  • Monoisotopic Mass:785.35235945
  • Complexity:1590
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:5
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:198
  • Heavy Atom Count:57
  • Defined Atom Stereocenter Count:9
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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