4-Methylmandelic acid

HCID 98421CAS 18584-20-8

基本情報

標準SMILES: Cc1ccc(C(O)C(=O)O)cc1
InChIKey: SFGURAWGCAPHON-UHFFFAOYSA-N
分子式: C9H10O3
平均分子量: 166.17 g/mol

名称と識別子

優先名称: 4-Methylmandelic acid
IUPAC: 2-hydroxy-2-(4-methylphenyl)acetic acid
英語名: Hydroxy-p-tolyl-acetic acid
分子式: C9H10O3
分子量: 166.17

名称と別名

18584-20-84-Methylmandelic acid2S2B4H5RL9NSC-126594RefChem:10711752-hydroxy-2-(4-methylphenyl)acetic acid2-hydroxy-2-(p-tolyl)acetic acidhydroxy-p-tolyl-acetic acidp-methylmandelic acidMFCD00961860P-methyl mandelic acid4-Methylmaldelic acid

名称をさらに表示

Dextromethorphan Impurity 20p-Methylphenylhydroxyacetic acP-methylphenylhydroxyacetic acidBenzeneacetic acid, a-hydroxy-4-Methyl-Benzeneacetic acid, α-hydroxy-4-methyl-alpha-Hydroxy-4-methylphenyl-acetic acid

NSC126594NSC 126594alpha-Hydroxy-4-methylbenzeneacetic acidp-Methyl-mandelic acidBenzeneacetic acid, alpha-hydroxy-4-methyl-UNII-2S2B4H5RL9SCHEMBL2454054-Methylcarboxy-benzyl alcohol

データベース識別子

CAS: 18584-20-8
PubChem CID: 98421
UNII: 2S2B4H5RL9
Nikkaji: J405.822D

物性

構造計算による物性

XLogP: 1
極性表面積: 57.5 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 159

物理化学的性質

融点: 145 · 145-146 °C
沸点: 336.4 · 336.4±27.0 °C(Predicted)
比重(密度): 1.264 · 1.264±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature
酸解離定数(Pka): 3.55 · 3.55±0.10(Predicted)
InChI: InChI=1S/C9H10O3/c1-6-2-4-7(5-3-6)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)
InChIKey: SFGURAWGCAPHON-UHFFFAOYSA-N
SMILES: C(C1C=CC(C)=CC=1)(O)C(=O)O
LogP: 1.38 · 1.380 (est)

安全と法規制

安全データ

hs_code: 2918199890
hazard_code: Xi

化学と産業

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