1.0 2010-04-08 22:11:31 UTC 2019-11-26 03:10:52 UTC FDB014879 1H-Pyrrole-2-carboxaldehyde Constituent of numerous plant subspecies including tea, coffee and various legumes. 1H-Pyrrole-2-carboxaldehyde is found in tea, coffee and coffee products, and pulses. &alpha;-pyrrolaldehyde 1-Pyrrole-2-carboxaldehyde 1( H)-pyrrole carboxaldehyde 1(H)-Pyrrole carboxaldehyde 1H-Pyrrole-2-carbaldehyde 1H-pyrrole-2-carboxyaldehyde 2-carboxaldehyde-1H-pyrrole 2-Formylpyrrole 2-Pyrrolaldehyde 2-Pyrrolcarbaldehyde 2-Pyrrolecarbaldehyde 2-Pyrrolecarboxaldehyde 2-Pyrrolylcarboxaldehyde a-Pyrrolaldehyde alpha-Pyrrolaldehyde Pyrrol-2-carboxaldehyde Pyrrole-2-aldehyde Pyrrole-2-carbaldehyde Pyrrole-2-carboxaldehyde Pyrrole-2-carboxaldehyde (8CI) α-pyrrolaldehyde C5H5NO 95.0993 95.037113787 1H-pyrrole-2-carbaldehyde pyrrole-2-carboxaldehyde 1003-29-8 O=CC1=CC=CN1 InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H ZSKGQVFRTSEPJT-UHFFFAOYSA-N belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. Aryl-aldehydes Organic compounds Organic oxygen compounds Organooxygen compounds Carbonyl compounds Aromatic heteromonocyclic compounds Azacyclic compounds Heteroaromatic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds Substituted pyrroles Aromatic heteromonocyclic compound Aryl-aldehyde Azacycle Heteroaromatic compound Hydrocarbon derivative Organic nitrogen compound Organic oxide Organoheterocyclic compound Organonitrogen compound Organopnictogen compound Pyrrole Substituted pyrrole 1,3-thiazole-2-carbaldehyde pyrroles logp 0.52 ALOGPS logs 0.50 ALOGPS solubility 3.04e+02 g/l ALOGPS melting_point Mp 50-51° logp 0.69 ChemAxon pka_strongest_acidic 14.21 ChemAxon pka_strongest_basic -7.5 ChemAxon iupac 1H-pyrrole-2-carbaldehyde ChemAxon average_mass 95.0993 ChemAxon mono_mass 95.037113787 ChemAxon smiles O=CC1=CC=CN1 ChemAxon formula C5H5NO ChemAxon inchi InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H ChemAxon inchikey ZSKGQVFRTSEPJT-UHFFFAOYSA-N ChemAxon polar_surface_area 32.86 ChemAxon refractivity 27.28 ChemAxon polarizability 9.3 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 1 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 17494 Specdb::CMs 135390 Specdb::CMs 143124 Specdb::MsIr 7065 Specdb::MsIr 7066 Specdb::MsIr 7067 Specdb::MsMs 60795 Specdb::MsMs 60796 Specdb::MsMs 60797 Specdb::MsMs 117207 Specdb::MsMs 117208 Specdb::MsMs 117209 Specdb::MsMs 2336032 Specdb::MsMs 2336033 Specdb::MsMs 2336034 Specdb::MsMs 2629643 Specdb::MsMs 2629644 Specdb::MsMs 2629645 HMDB36057 #<Reference:0x000055ce2effb7c8> Arabica coffee Type 1 specific Coffea arabica 13443 Asparagus Type 1 specific Asparagus officinalis 4686 Beer Type 2 specific 0.03 0.03 0.03 mg/100 g Black tea Type 1 Blackberry Type 1 specific Rubus Coffee and coffee products Unknown generic Evergreen blackberry Type 1 specific Rubus laciniatus Green tea Type 1 Herbal tea Type 1 Pulses Unknown generic Red tea Type 1 Robusta coffee Type 1 specific Coffea canephora 49390 Tea Type 1 specific Camellia sinensis 4442 ethereal