cis-1,2-Cyclopropanedicarboxylic acid

HCID 726455CAS 696-74-2

基本情報

標準SMILES: O=C(O)[C@H]1C[C@H]1C(=O)O
InChIKey: RLWFMZKPPHHHCB-WSOKHJQSSA-N
分子式: C5H6O4
平均分子量: 130.1 g/mol
単同位体質量: 130.02660867

名称と識別子

優先名称: cis-1,2-Cyclopropanedicarboxylic acid
IUPAC: cis-(1R,2S)-cyclopropane-1,2-dicarboxylic acid

名称と別名

cis-1,2-cyclopropanedicarboxylic acid(1s,2r)-cyclopropane-1,2-dicarboxylic acidRefChem:577276633-227-4696-74-2(1R,2S)-rel-Cyclopropane-1,2-dicarboxylic acid(1r,2s)-cyclopropane-1,2-dicarboxylic acidcis-cyclopropane-1,2-dicarboxylic acidcis-1,2-Cyclopropane dicarboxylic acidMFCD001858631,2-Cyclopropanedicarboxylic acid, cis-3W9BLV8Q63

名称をさらに表示

CHEMBL56140811,2-cis-Cyclopropanedicarboxylic acidNSC-167091Rel-(1R,2S)-1,2-cyclopropanedicarboxylic acid1,2-Cyclopropanedicarboxylic acid, (1R,2S)-rel-(1R,2S)-1,2-Cyclopropanedicarboxylic acid1,2-cis-Cyclopropanedicarboxylic Acid; NSC 167091; cis-1,2-Cyclopropanedicarboxylic AcidcCPDA

データベース識別子

CAS: 696-74-2
PubChem CID: 726455
DTXSID: DTXSID401382493
ChEMBL: CHEMBL5614081
UNII: 3W9BLV8Q63
EC Number: 105-772-3、633-227-4
Nikkaji: J79.910F

物性

構造計算による物性

XLogP: -0.6
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 9
形式電荷: 0
複雑度: 144

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.