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1H-Pyrrole-2-carboxylicacid, 4-acetyl- (16168-93-7)

Identification
Name:1H-Pyrrole-2-carboxylicacid, 4-acetyl-
Synonyms:Pyrrole-2-carboxylicacid, 4-acetyl- (8CI);4-Acetyl-1H-pyrrole-2-carboxylic acid;
CAS:16168-93-7
Molecular Formula: C7H7NO3
Molecular Weight: 153.14
InChI: InChI=1/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2-3,8H,1H3,(H,10,11)/p-1
Molecular Structure: (C7H7NO3) Pyrrole-2-carboxylicacid, 4-acetyl- (8CI);4-Acetyl-1H-pyrrole-2-carboxylic acid;
Properties
Density:1.369 g/cm3
Specification:

The 4-Acetyl-1H-pyrrole-2-carboxylic acid with the CAS number 16168-93-7 is also called 1H-Pyrrole-2-carboxylicacid, 4-acetyl-. Its molecular formula is C7H7NO3. The product category is pharmacetical. This chemical is irritant. While using this chemical, you should be very cautious.

The properties of the chemical are: (1)ACD/LogP: 0.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.11; (4)ACD/LogD (pH 7.4): -2.48; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.08; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 48.3Å2; (13)Index of Refraction: 1.588; (14)Molar Refractivity: 37.64 cm3; (15)Molar Volume: 111.8 cm3; (16)Polarizability: 14.92×10-24cm3; (17)Surface Tension: 62.3 dyne/cm; (18)Enthalpy of Vaporization: 71.05 kJ/mol; (19)Vapour Pressure: 8.26×10-8 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1cc(C(=O)C)cn1
(2)InChI: InChI=1/C7H7NO3/c1-4(9)5-2-6(7(10)11)8-3-5/h2-3,8H,1H3,(H,10,11)
(3)InChIKey: VVIPTQFODJDSQU-UHFFFAOYAD

Safety Data