Basic information
- CAS
31511-11-2- Standard SMILES
O=C(O)CC1=CC(=O)OC1=O- InChIKey
GVJRTUUUJYMTNQ-UHFFFAOYSA-N- Molecular formula
- C6H4O5
- Average molar mass
- 156.09 g/mol
- Monoisotopic mass
- 156.00587323
Overview
RN refers to (cis)-isomer; structure given in first source
Names & identifiers
- Preferred name
- Aconitic anhydride
- IUPAC
- 2-(2,5-dioxofuran-3-yl)acetic acid
- English name
- (Z)-prop-1-ene-1,2,3-tricarboxylic cyclic anhydride
- Molecular formula
- C6H4O5
- Molecular weight
- 156.09296
Names & synonyms
6318-55-4Aconitic anhydride3-Furanacetic acid, 2,5-dihydro-2,5-dioxo-6G00QN452ANSC-31662DTXSID8064228RefChem:552688DTXCID7043744228-663-3cis-Aconitic anhydride2-(2,5-dioxo-2,5-dihydrofuran-3-yl)acetic acidcis-Aconitic acid anhydride
Show more names
(Z)-prop-1-ene-1,2,3-tricarboxylic cyclic anhydride
2-(2,5-dioxofuran-3-yl)acetic acidMFCD000055242,5-Dihydro-2,5-dioxofuran-3-acetic acidEINECS 228-663-32-(2,5-dioxo-3-furyl)acetic acidNSC 316622,5-DIHYDRO-2,5-DIOXO-3-FURANACETIC ACIDUNII-6G00QN452A
Database identifiers
- CAS
31511-11-2、6318-55-4- PubChem CID
- 65163
- DTXSID
DTXSID8064228- UNII
- 6G00QN452A
- EC Number
- 228-663-3、250-668-4
- Nikkaji
- J2.552.320B、J206.911C、J269.337B
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 80.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 262
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 45 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: 3-Furanacetic acid, 2,5-dihydro-2,5-dioxo-
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Furanacetic acid, 2,5-dihydro-2,5-dioxo-: ACTIVE
Suppliers44 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
南京凯美西化工有限公司02558748998 18951874644 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
Related reactions
2 records
Compound notes
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