CAS 13149-00-3 Hexahydrophthalic anhydride, cis- (HCID 641660)

名称と識別子

優先名称: Hexahydrophthalic anhydride, cis-
IUPAC: (3aS,7aR)-3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione
現地名: cis-1,2-シクロヘキサンジカルボン酸無水物
英語名: CIS-1,2-CYCLOHEXANEDICARBOXYLIC ANHYDRIDE
分子式: C8H10O3
分子量: 154.16

名称と別名

13149-00-3cis-1,2-Cyclohexanedicarboxylic anhydridecis-Hexahydrophthalic anhydride1,3-Isobenzofurandione, hexahydro-, (3aR,7aS)-rel-Hexahydrophthalic anhydride, cis-cis-Cyclohexane-1,2-dicarboxylic anhydrideB52Z7TNV871,3-Isobenzofurandione, hexahydro-, cis-EINECS 236-086-3AI3-059841,2-Cyclohexanedicarboxylic anhydride, cis-cyclohexanedicarboxylic anhydride

名称をさらに表示

cis-1,2-シクロヘキサンジカルボン酸無水物(3aR,7aS)-3a,4,5,6,7,7a-ヘキサヒドロイソベンゾフラン-1,3-ジオン(3aβ,7aα)-オクタヒドロイソベンゾフラン-1,3-ジオン(1R)-シクロヘキサン-1β,2α-ジカルボン酸無水物3aβ,4,5,6,7,7aβ-ヘキサヒドロイソベンゾフラン-1,3-ジオン3aα,4,5,6,7,7aα-ヘキサヒドロ-1,3-イソベンゾフランジオン(1β,2β)-1,2-シクロヘキサンジカルボン酸無水物cis-ヘキサヒドロフタル酸無水物3aα,4,5,6,7,7aα-ヘキサヒドロイソベンゾフラン-1,3-ジオン(3aR)-3aβ,4,5,6,7,7aβ-ヘキサヒドロイソベンゾフラン-1,3-ジオンシクロヘキサン-1β,2α-ジカルボン酸無水物(3aR,7aR)-3a,4,5,6,7,7a-ヘキサヒドロイソベンゾフラン-1,3-ジオン(1S,2R)-1,2-シクロヘキサンジカルボン酸無水物(3aα,7aα)-ヘキサヒドロイソベンゾフラン-1,3-ジオン(3aR)-1,3,3aβ,4,5,6,7,7aα-オクタヒドロイソベンゾフラン-1,3-ジオン1β,2α-シクロヘキサンジカルボン酸無水物(3aα,7aα)-オクタヒドロイソベンゾフラン-1,3-ジオンシクロヘキサン-1α,2α-ジカルボン酸無水物1β,2β-シクロヘキサンジカルボン酸無水物(3aS)-3aα,4,5,6,7,7aα-ヘキサヒドロイソベンゾフラン-1,3-ジオンHHPACIS-HHPAPerospirone Impurity 6Paracetamol Impurity 36Hexahydro-2-benzofuran-1,3-dioneHEXAHYDROPHTHALIC ACID ANHYDRIDEHHPA,Hexahydrophthalic anhydride

DTXSID001026621NSC-8622cis-1,2-cyclohexanecarboxylic acid anhydrideRefChem:786173DTXCID4015107671,3Isobenzofurandione, hexahydro, cis236-086-3cis-Hexahydroisobenzofuran-1,3-dione

データベース識別子

CAS: 13149-00-3
PubChem CID: 641660
DTXSID: DTXSID001026621
UNII: B52Z7TNV87
EC Number: 236-086-3
Nikkaji: J147.581I

物性

構造計算による物性

XLogP: 1.2
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 0
重原子数: 11
形式電荷: 0
複雑度: 187

実験および物理化学的性質

PolymersPlastics & Rubber -> Acid Anhydrides, Cyclic

SpringerMaterials PropertiesChemical shift

Physical DescriptionWhite to pale yellow crystalline solid; mp = 31-36 deg C; [Alfa Aesar MSDS]

物理化学的性質

融点: 32 · 32-34 °C(lit.)
沸点: 158 °C17 · 158 °C17 mm Hg(lit.)
比重(密度): 1.23 · 1.23
屈折率: 1.475 · 1.4750 (estimate)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: Chloroform (Slightly), Methanol (Slightly)
外見: 結晶性低融点固体
色: 白～ほぼ白
BRN: 83214 · 83214
安定性: Moisture Sensitive
CAS データベース: 13149 · 13149-00-3(CAS DataBase Reference)

化学的性質

化学的特性white to almost white cryst. low melting solid

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

Danger

H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P233, P260, P261, P264+P265, P271, P272, P280, P284, P302+P352, P304+P340, P305+P354+P338, P317, P321, P333+P317, P342+P316, P362+P364, P403, and P501 (click each P-code to see the statement)

危険有害性情報

Regulatory Information · 4 件

Chemical: 1,3-Isobenzofurandione, hexahydro-, (3aR,7aS)-rel-

Hazard Traits - Respiratory Toxicity

Substance: cis-cyclohexane-1,2-dicarboxylic anhydride

1,3-Isobenzofurandione, hexahydro-, (3aR,7aS)-rel-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationIMAP assessments - Hexahydrophthalic anhydride: Human health tier II assessment

Hazards SummaryA severe eye irritant that may cause serious injury; May cause skin and respiratory sensitization; [Alfa Aesar MSDS] See ACID ANHYDRIDES.

Hazard Classes and Categories · 4 件

Skin Sens. 1 (100%)

Eye damage - category 1

Serious eye damage/eye irritation - Category 1

Eye Dam. 1

安全と保護具

Threshold Limit Values (TLV)0.005 [mg/m3] ,inhalable fraction and vapor

毒性情報

Adverse EffectsAsthma - Reversible bronchoconstriction (narrowing of bronchioles) initiated by the inhalation of irritating or allergenic agents.

安全データ

F: 10-21
wgk: 1
hs_code: 29420000
risk_code: 41-42/43
化審法: (3)-2416
hazard_code: Xn
safety_code: 23-24-26-37/39

化学と産業

応用分野

使用(3aR,7aS)-rel-Hexahydro-1,3-isobenzofurandione is a reagent used in the synthesis of Pregabalin (P704800), a GABA analogue used as an anticonvulsant. Also used to prepare P2X7 receptor antagonists.

調製方法

純化方法It has been obtained by heating the trans-acid or anhydride at 200o. Crystallise it from *C6H6/Et2O or distil it. [Kohler & Jansen J Am Chem Soc 60 2145 1938, Abell J Org Chem 22 769 1957, Beilstein 17 II 452, 17 III/IV 5931.]