CAS 760-58-7 2-Cyano-4-methylpent-2-enoic acid (HCID 292547)

Substructure search Find similar structures

Basic information

CAS: 760-58-7
Standard SMILES: CC(C)C=C(C#N)C(=O)O
InChIKey: JYFREZOLRUHBAQ-UHFFFAOYSA-N
Molecular formula: C7H9NO2
Average molar mass: 139.15 g/mol

Names & identifiers

Preferred name: 2-Cyano-4-methylpent-2-enoic acid
IUPAC: 2-cyano-4-methylpent-2-enoic acid
English name: 2-cyano-4-Methylpent-2-enoic acid
Molecular formula: C7H9NO2
Molecular weight: 139.15

Names & synonyms

RefChem:470646829-988-92-Cyano-4-methylpent-2-enoic acid2-cyano-4-methyl-2-pentenoic acid2-cyano-4-methyl-pent-2-enoic acid2-Pentenoic acid,2-cyano-4-methyl-2-Pentenoic acid, 2-cyano-4-methyl-SCHEMBL15441JYFREZOLRUHBAQ-UHFFFAOYSA-N2-cyano4-methyl-2-pentenoic acidAAA76058AKOS017469651

Show more names

(e)-2-cyano-4-methylpent-2-enoic acid

DB-164275

Database identifiers

CAS: 760-58-7
PubChem CID: 292547
EC Number: 829-988-9

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 61.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 207

Physicochemical properties

Melting point: 88 °C · 88 °C
Boiling point: 283.1 · 283.1±23.0 °C(Predicted)
Density: 1.105 · 1.105±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 1.71 · 1.71±0.19(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C7H9NO2/c1-5(2)3-6(4-8)7(9)10/h3,5H,1-2H3,(H,9,10)
InChIKey: JYFREZOLRUHBAQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C#N)=CC(C)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H332-H335-H312-H315-H302
Precautionary statements: 280 · P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H332-H335-H312-H315-H302
Precautionary statements: P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312