Basic information
- CAS
644-80-4- Standard SMILES
O=C(O)/C=C(\Br)C(=O)O- InChIKey
SOWPGKJPEXNMCS-UPHRSURJSA-N- Molecular formula
- C4H3BrO4
- Average molar mass
- 194.97 g/mol
- Monoisotopic mass
- 193.92147068
Names & identifiers
- Preferred name
- (2Z)-2-bromobut-2-enedioic acid
- IUPAC
- (Z)-2-bromobut-2-enedioic acid
- English name
- (Z)-Bromofumaric acid
- Molecular formula
- C4H3BrO4
- Molecular weight
- 194.97
Names & synonyms
(2Z)-2-bromobut-2-enedioic acidRefChem:399118621-614-0644-80-4Bromofumaric acid2-bromobut-2-enedioic acid(Z)-Bromofumaric acid(Z)-2-bromobut-2-enedioic acid2-bromofumaric acid2-butenedioic acid, 2-bromo-, (2Z)-19071-22-8(2Z)-2-Bromo-2-butenedioic acid
Show more names
(Z)-2-Bromo-2-butenedioic acid
NSC-2634812-Bromo-2-butenedioic acidBromfumarsaureNSC263481Fumaric acid, bromo-2-bromobut-2-enedioicacidcis-2-bromobutenedioic acid9VW5ZN6G7K
Database identifiers
- CAS
644-80-4- PubChem CID
- 641231
- DTXSID
DTXSID10878712- ChEMBL
CHEMBL3885444- UNII
- 9VW5ZN6G7K
- EC Number
- 621-614-0
- Nikkaji
- J3.523.226E、J95.606F
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 171
Physicochemical properties
- Melting point
- 184.3 °C · 184.3°C
- Density
- 1.9453 · 1.9453 (rough estimate)
- refractive index
- 1.462 · 1.4620 (estimate)
- FDA UNII
- 9 VW5ZN6G7K · 9VW5ZN6G7K
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 317 · H317-H335-H319-H315-H302
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (97.5%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H317-H335-H319-H315-H302
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362-P264-P270-P301+P312-P330-P501-P261-P272-P280-P302+P352-P333+P313-P321-P363-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers2 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
宝欧信特生物科技（苏州）有限公司51288865780 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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