ノルボルナン-5-エン-2,3-ジカルボン酸

5-Norbornene-2,3-dicarboxylic acid

HCID 97965CAS 1200-88-0

部分構造検索類似構造を探す

基本情報

標準SMILES: O=C(O)C1C2C=CC(C2)C1C(=O)O
InChIKey: NIDNOXCRFUCAKQ-UHFFFAOYSA-N
分子式: C9H10O4
平均分子量: 182.17 g/mol
単同位体質量: 182.0579088

名称と識別子

優先名称: 5-Norbornene-2,3-dicarboxylic acid
IUPAC: bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
現地名: ノルボルナン-5-エン-2,3-ジカルボン酸
英語名: 5-Norbornene-2,3-dicarboxylic acid
分子式: C9H10O4
分子量: 182.17

名称と別名

Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid3813-52-35-Norbornene-2,3-dicarboxylic acid51MWF38CQGEINECS 223-301-08,9,10-Trinorborn-5-ene-2,3-dicarboxylic acidNSC 62668NSC-62668bicyclo(2.2.1)hept-5-ene-2,3-dicarboxylic acidRefChem:537474cis5Norbomeneendo2.3dicarboxylic acid3,6-ENDOMETHYLENEPHTHALIC ACID, TETRAHYDRO-

名称をさらに表示

ノルボルナン-5-エン-2,3-ジカルボン酸ビシクロ[2.2.1]ヘプタ-5-エン-2,3-ジカルボン酸ノルボルナ-5-エン-2,3-ジカルボン酸CIS-5-ノルボルネン-ENDO-2,3-ジカルボン酸5-ノルボルネン-2,3-ジカルボン酸ビシクロ[2.2.1]ヘプト-5-エン-2,3-二カルボン酸cis-5-Norbornene-endo-2,3-dicarboxylic acid 98%(2R,3S)-Bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acidNadic acid5-Norbornene-23-dicarboxylic acidCIS,ENDO-BICYCLO[2.2.1]-5-5-NORBORENE-2,3-DICARBOXYLICACID5-Norbornene-2,3-dicarboxylicaci

BICYCLO(2.2.1)HEPT-2-ENE-5,6-DICARBOXYLIC ACID3,6-ENDOMETHYLENE-4-CYCLOHEXENE-1,2-DICARBOXYLIC ACID1,2-BENZENEDICARBOXYLIC ACID, 1,2,3,6-TETRAHYDRO-3,6-ENDO-METHYLENE-MFCD00152680AKOS000365644UNII-51MWF38CQGBicyclo[2.2.1]hept-5-ene-2,3-dicarboxylicacidNSC-120498

データベース識別子

CAS: 1200-88-0、3813-52-3、3853-88-1
PubChem CID: 97965
DTXSID: DTXSID80871593
ChEMBL: CHEMBL8162
EC Number: 223-301-0
Nikkaji: J217.698J

物性

構造計算による物性

XLogP: 0.3
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: 13
形式電荷: 0
複雑度: 266

実験および物理化学的性質

Chemical ClassesOther Classes -> Organic Acids

Physical DescriptionWhite powder; [Sigma-Aldrich MSDS]

物理化学的性質

融点: 175 °C · 175 °C (dec.)(lit.)
沸点: 275.56 °C · 275.56°C (rough estimate)
比重(密度): 1.2481 · 1.2481 (rough estimate)
屈折率: 1.4345 · 1.4345 (estimate)
貯蔵温度: Sealed in dry,Room Temperature
酸解離定数(Pka): 3.91 · 3.91±0.40(Predicted)
外見: solid
色: White
InChI: 1S/C9H10O4/c10-8(11)6-4-1-2-5(3-4)7(6)9(12)13/h1-2,4-7H,3H2,(H,10,11)(H,12,13)/t4-,5+,6-,7+
InChIKey: NIDNOXCRFUCAKQ-UMRXKNAASA-N
SMILES: OC(=O)[C@@H]1[C@H]2C[C@H](C=C2)[C@@H]1C(O)=O

化学的性質

化学的特性white powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazards SummaryA skin and strong eye irritant; Harmful by ingestion, inhalation, and skin absorption; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

安全データ

wgk: 3
hs_code: 2917399590
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用5-Norbornene-2,3-dicarboxylic acid is used to prepare cyclic olefin copolymers and is also an important raw material for the synthesis of the antidepressant drug lurasidone.