4-Cyanobutanoic acid

HCID 38239CAS 39201-33-7

Substructure search Find similar structures

Basic information

Standard SMILES: N#CCCCC(=O)O
InChIKey: YXBVMSQDRLXPQV-UHFFFAOYSA-N
Molecular formula: C5H7NO2
Average molar mass: 113.11 g/mol
Monoisotopic mass: 113.04767846

Names & identifiers

Preferred name: 4-Cyanobutanoic acid
IUPAC: 4-cyanobutanoic acid
English name: 4-Cyanobutyric acid
Molecular formula: C5H7NO2
Molecular weight: 113.11

Names & synonyms

4-CYANOBUTANOIC ACID39201-33-7DTXSID40192453RefChem:98653DTXCID50114944845-192-44-cyanobutyric acidButanoic acid, 4-cyano-MFCD002187814-CYANOBUTANOICACID4-Cyanobutyricacid,95%SCHEMBL23848

Show more names

orb3176270SCHEMBL6594467SCHEMBL117682314-cyanobutanoic acid, AldrichCPRYXBVMSQDRLXPQV-UHFFFAOYSA-NRB3314AKOS006273626GS-4037

Database identifiers

CAS: 39201-33-7
PubChem CID: 38239
DTXSID: DTXSID40192453
EC Number: 845-192-4
Nikkaji: J89.275K

Properties

Computed structural properties

XLogP: -0.2
Topological polar surface area: 61.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 122

Physicochemical properties

Melting point: 35 °C · 35 °C
Boiling point: 189.47 °C · 189.47°C (rough estimate)
Density: 1.141 · 1.141
refractive index: 1.434 · 1.4340 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 2.42 · 2.42(at 25℃)
form: Solid
Appearance: Off-white to light yellow Solid
InChI: 1S/C5H7NO2/c6-4-2-1-3-5(7)8/h1-3H2,(H,7,8)
InChIKey: YXBVMSQDRLXPQV-UHFFFAOYSA-N
SMILES: OC(=O)CCCC#N
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313
WGK Germany: 3 · WGK 3
HazardClass: 8 · 8
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 · Eye Irrit. 2

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.