1.0 2016-09-30 22:35:10 UTC 2020-04-22 15:04:53 UTC BMDB0000703 BMDB00703 Mandelic acid (S)-2-Hydroxy-2-phenylacetic acid (S)-alpha-Hydroxybenzeneacetic acid (S)-Mandelsaeure L-Mandelic acid (S)-2-Hydroxy-2-phenylacetate (S)-Mandelic acid (S)-a-Hydroxybenzeneacetate (S)-a-Hydroxybenzeneacetic acid (S)-alpha-Hydroxybenzeneacetate (S)-Α-hydroxybenzeneacetate (S)-Α-hydroxybenzeneacetic acid L-Mandelate (S)-Mandelate Mandelate (RS)-Mandelate (RS)-Mandelic acid 2-Hydroxy-2-phenylacetate 2-Hydroxy-2-phenylacetic acid 2-Hydroxy-2-phenylethanoate 2-Hydroxy-2-phenylethanoic acid 2-Phenyl-2-hydroxyacetate 2-Phenyl-2-hydroxyacetic acid 2-Phenylglycolate 2-Phenylglycolic acid a-Hydroxy-a-toluate a-Hydroxy-a-toluic acid a-Hydroxybenzeneacetate a-Hydroxybenzeneacetic acid a-Hydroxyphenylacetate a-Hydroxyphenylacetic acid Almond acid alpha-Hydroxy-alpha-toluate alpha-Hydroxy-alpha-toluic acid alpha-Hydroxybenzeneacetate alpha-Hydroxybenzeneacetic acid alpha-Hydroxyphenylacetate alpha-Hydroxyphenylacetic acid Amygdalate Amygdalic acid DL-Amygdalate DL-Amygdalic acid DL-Hydroxy(phenyl)acetate DL-Hydroxy(phenyl)acetic acid DL-Mandelate DL-Mandelic acid Paramandelate Paramandelic acid Phenylglycolate Phenylglycolic acid Phenylhydroxyacetate Phenylhydroxyacetic acid Uromaline C8H8O3 152.1473 152.047344122 (2S)-2-hydroxy-2-phenylacetic acid (S)-mandelic acid 90-64-2 O[C@H](C(O)=O)C1=CC=CC=C1 InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 IWYDHOAUDWTVEP-ZETCQYMHSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Organic compounds Benzenoids Benzene and substituted derivatives Benzene and substituted derivatives Alpha hydroxy acids and derivatives Aromatic alcohols Carbonyl compounds Carboxylic acids Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Secondary alcohols Alcohol Alpha-hydroxy acid Aromatic alcohol Aromatic homomonocyclic compound Carbonyl group Carboxylic acid Carboxylic acid derivative Hydrocarbon derivative Hydroxy acid Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound Secondary alcohol Aromatic homomonocyclic compounds mandelic acid Solid melting_point 120 - 122 °C water_solubility 181.0 mg/mL logp 0.62 HANSCH,C ET AL. (1995) logp 0.66 ALOGPS logs -0.96 ALOGPS logp 0.9 ChemAxon pka_strongest_acidic 3.75 ChemAxon pka_strongest_basic -4.1 ChemAxon iupac (2S)-2-hydroxy-2-phenylacetic acid ChemAxon average_mass 152.1473 ChemAxon mono_mass 152.047344122 ChemAxon smiles O[C@H](C(O)=O)C1=CC=CC=C1 ChemAxon formula C8H8O3 ChemAxon inchi InChI=1S/C8H8O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7,9H,(H,10,11)/t7-/m0/s1 ChemAxon inchikey IWYDHOAUDWTVEP-ZETCQYMHSA-N ChemAxon polar_surface_area 57.53 ChemAxon refractivity 38.7 ChemAxon polarizability 14.66 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 1 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::MsIr 760 Specdb::MsIr 761 Specdb::MsIr 762 Specdb::NmrTwoD 1434 Specdb::CMs 7037 Specdb::CMs 31853 Specdb::CMs 37705 Specdb::CMs 99595 Specdb::CMs 164604 Specdb::CMs 1072537 Specdb::CMs 1072539 Specdb::CMs 1072540 Specdb::CMs 1072542 Specdb::CMs 1072544 Specdb::MsMs 981 Specdb::MsMs 982 Specdb::MsMs 983 Specdb::MsMs 4476 Specdb::MsMs 4477 Specdb::MsMs 4478 Specdb::MsMs 4479 Specdb::MsMs 4480 Specdb::MsMs 251361 Specdb::MsMs 251362 Specdb::MsMs 251363 Specdb::MsMs 271302 Specdb::MsMs 271303 Specdb::MsMs 271304 Specdb::MsMs 438141 Specdb::MsMs 438142 Specdb::MsMs 438143 Specdb::MsMs 438144 Specdb::MsMs 438145 Specdb::MsMs 2257194 Specdb::MsMs 2257405 Specdb::MsMs 2259200 Specdb::MsMs 2259353 Specdb::MsMs 2395464 Specdb::MsMs 2395465 Specdb::NmrOneD 1488 Specdb::NmrOneD 7442 Specdb::NmrOneD 7443 Specdb::NmrOneD 7444 Specdb::NmrOneD 7445 Specdb::NmrOneD 7446 Specdb::NmrOneD 7447 Specdb::NmrOneD 7448 Specdb::NmrOneD 7449 Specdb::NmrOneD 7450 Specdb::NmrOneD 7451 Specdb::NmrOneD 7452 Specdb::NmrOneD 7453 Specdb::NmrOneD 7454 Specdb::NmrOneD 7455 Specdb::NmrOneD 7456 Specdb::NmrOneD 7457 Specdb::NmrOneD 7458 Specdb::NmrOneD 7459 Specdb::NmrOneD 7460 Specdb::NmrOneD 7461 C01984 FDB022191 388690 439616 DB03357 C00037426 32800 Mandelic acid 5671 Chen, Jianfeng; Chen, Hao. Process for preparation of mandelic acid by membrane separation technology. Faming Zhuanli Shenqing Gongkai Shuomingshu (2007), 7pp.