1.0 2010-04-08 22:10:33 UTC 2025-11-18 23:41:45 UTC FDB013155 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol Constituent of the fruit of Pimenta dioica (allspice). 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol is found in herbs and spices and fruits. 3-Chloro-1-(4-hydroxy-3-methoxyphenyl)-1,2-propanediol C10H13ClO4 232.661 232.050236611 3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol 3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol COC1=C(O)C=CC(=C1)C(O)C(O)CCl InChI=1S/C10H13ClO4/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10,12-14H,5H2,1H3 YGHRQWKTVXMGDU-UHFFFAOYSA-N belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Methoxyphenols Organic compounds Benzenoids Phenols Methoxyphenols Aromatic homomonocyclic compounds 1,2-diols 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Alkyl chlorides Anisoles Aromatic alcohols Chlorohydrins Hydrocarbon derivatives Methoxybenzenes Organochlorides Phenoxy compounds Secondary alcohols 1,2-diol 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Alkyl chloride Alkyl halide Anisole Aromatic alcohol Aromatic homomonocyclic compound Chlorohydrin Ether Halohydrin Hydrocarbon derivative Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxygen compound Organochloride Organohalogen compound Organooxygen compound Phenol ether Phenoxy compound Secondary alcohol logp 0.36 ALOGPS logs -1.49 ALOGPS solubility 7.59e+00 g/l ALOGPS melting_point Mp 121° logp 0.84 ChemAxon pka_strongest_acidic 9.91 ChemAxon pka_strongest_basic -3.5 ChemAxon iupac 3-chloro-1-(4-hydroxy-3-methoxyphenyl)propane-1,2-diol ChemAxon average_mass 232.661 ChemAxon mono_mass 232.050236611 ChemAxon smiles COC1=C(O)C=CC(=C1)C(O)C(O)CCl ChemAxon formula C10H13ClO4 ChemAxon inchi InChI=1S/C10H13ClO4/c1-15-9-4-6(2-3-7(9)12)10(14)8(13)5-11/h2-4,8,10,12-14H,5H2,1H3 ChemAxon inchikey YGHRQWKTVXMGDU-UHFFFAOYSA-N ChemAxon polar_surface_area 69.92 ChemAxon refractivity 56.29 ChemAxon polarizability 22.48 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24384 Specdb::CMs 43963 Specdb::CMs 160213 Specdb::NmrOneD 126998 Specdb::NmrOneD 126999 Specdb::NmrOneD 127000 Specdb::NmrOneD 127001 Specdb::NmrOneD 127002 Specdb::NmrOneD 127003 Specdb::NmrOneD 127004 Specdb::NmrOneD 127005 Specdb::NmrOneD 127006 Specdb::NmrOneD 127007 Specdb::NmrOneD 127008 Specdb::NmrOneD 127009 Specdb::NmrOneD 127010 Specdb::NmrOneD 127011 Specdb::NmrOneD 127012 Specdb::NmrOneD 127013 Specdb::NmrOneD 127014 Specdb::NmrOneD 127015 Specdb::NmrOneD 127016 Specdb::NmrOneD 127017 Specdb::MsMs 84345 Specdb::MsMs 84346 Specdb::MsMs 84347 Specdb::MsMs 146175 Specdb::MsMs 146176 Specdb::MsMs 146177 Specdb::MsMs 2454214 Specdb::MsMs 2454215 Specdb::MsMs 2454216 Specdb::MsMs 2485308 Specdb::MsMs 2485309 Specdb::MsMs 2485310 HMDB34633 #<Reference:0x000055ce31f49390> Fruits Unknown generic Herbs and Spices Unknown generic