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1H-Pyrrole-2-aceticacid, 1-methyl- structure
1H-Pyrrole-2-aceticacid, 1-methyl- structure

1H-Pyrrole-2-aceticacid, 1-methyl-

Iupac Name:1-(hydroxymethyl)indole-2,3-dione
CAS No.:50899-59-7
Molecular Weight:177.15678
1. Names and Identifiers
1.1 Name
1H-Pyrrole-2-aceticacid, 1-methyl-
1.2 Synonyms

(1-Methyl-1H-pyrrol-2-yl)acetatic acid (1-Methyl-1H-pyrrol-2-yl)-acetic acid 1H-Pyrrole-2-acetic acid, 1-methyl- 1-methyl-1H-pyrrole-2-acetic acid 1-METHYL-PYRROLE-2-ACETIC ACID 1-Methylpyrrole-2-acetic acid, >=98% 2-(1-Methyl-1H-pyrrol-2-yl)acetic acid Einecs 244-645-8

1.3 CAS No.
50899-59-7
1.4 CID
39834
1.5 Molecular Formula
C26H23CL2N3O2 (isomer)
1.6 Inchi
InChI=1S/C9H7NO3/c11-5-10-7-4-2-1-3-6(7)8(12)9(10)13/h1-4,11H,5H2
1.7 InChkey
MHGOPQDELUOKPE-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C(=O)C(=O)N2CO
1.9 Isomers Smiles
C1=CC=C2C(=C1)C(=O)C(=O)N2CO
2. 3D Conformer
3. Properties
3.1 Density
1.447
3.2 Refractive Index
1.644
3.3 Flash Point
176°C
3.4 pKa
4.48±0.10(Predicted)
4. Safety and Handling
4.1 HazardClass
IRRITANT
4.2 Specification

The 1-Methylpyrrole-2-acetic acid, with the cas registry number of 21898-59-9 and EINECS registry number of 244-645-8, has the systematic name of (1-methyl-1H-pyrrol-2-yl)acetic acid and IUPAC name of  2-(1-methylpyrrol-2-yl)acetic acid. And the molecular formula of the chemical is C7H9NO2.

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.50; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.56; (4)ACD/LogD (pH 7.4): -2.36; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.89; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.535; (14)Molar Refractivity: 37.72 cm3; (15)Molar Volume: 121 cm3; (16)Polarizability: 14.95×10-24cm3; (17)Surface Tension: 41.8 dyne/cm; (18)Density: 1.14 g/cm3; (19)Flash Point: 124.9 °C; (20)Enthalpy of Vaporization: 55.11 kJ/mol; (21)Boiling Point: 282.9 °C at 760 mmHg; (22)Vapour Pressure: 0.00154 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)Cc1cccn1C
(2)InChI: InChI=1/C7H9NO2/c1-8-4-2-3-6(8)5-7(9)10/h2-4H,5H2,1H3,(H,9,10)
(3)InChIKey: SYYOUHJJSOLSJD-UHFFFAOYAP

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Eye irritation, Category 2

Respiratory sensitization, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled

H335 May cause respiratory irritation

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.

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

P284 [In case of inadequate ventilation] wear respiratory protection.

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

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/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

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.

P342+P311 If experiencing respiratory symptoms: Call a POISON CENTER/doctor/...

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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

6. Computational chemical data
  • Molecular Weight:177.15678g/mol
  • Molecular Formula:C26H23CL2N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:177.042593085
  • Monoisotopic Mass:177.042593085
  • Complexity:251
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:57.6
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • 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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1-(hydroxymethyl)-indole-3-dione
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