CAS No.21898-59-9,1-METHYL-PYRROLE-2-ACETIC ACID Suppliers

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Basic Information

Molecular Structure:
CAS No.:	21898-59-9
Name:	1-METHYL-PYRROLE-2-ACETIC ACID
Article Data:	16

Formula:	C₇H₉NO₂
Molecular Weight:	139.154
Synonyms:	Pyrrole-2-aceticacid, 1-methyl- (6CI,8CI);(1-Methylpyrrol-2-yl)acetic acid;1-Methyl-1H-pyrrole-2-acetic acid;1-Methyl-2-pyrroleacetic acid;N-Methylpyrrole-2-acetic acid;
EINECS:	244-645-8
Density:	1.14g/cm³
Melting Point:	113 °C
Boiling Point:	282.9°Cat760mmHg
Flash Point:	124.9°C
PSA:	42.23000
LogP:	0.65220

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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