CAS 6914-79-0 1-Cyanocyclopropanecarboxylic acid (HCID 2733259)

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Basic information

CAS: 6914-79-0
Standard SMILES: N#CC1(C(=O)O)CC1
InChIKey: KSJJMSKNZVXAND-UHFFFAOYSA-N
Molecular formula: C5H5NO2
Average molar mass: 111.1 g/mol
Monoisotopic mass: 111.0320284

Names & identifiers

Preferred name: 1-Cyanocyclopropanecarboxylic acid
IUPAC: 1-cyanocyclopropane-1-carboxylic acid
English name: 1-Cyano-1-cyclopropanecarboxylic acid
Molecular formula: C5H5NO2
Molecular weight: 111.1

Names & synonyms

1-cyanocyclopropanecarboxylic acid6914-79-01-cyanocyclopropane-1-carboxylic AcidDTXSID70369813RefChem:431553DTXCID30320849625-962-41-Cyano-1-cyclopropanecarboxylic acid1-Cyano-cyclopropanecarboxylic acidMFCD00190651cyanocyclopropanecarboxylic acidCyclopropanecarboxylic acid, 1-cyano-

Show more names

TIMTEC-BB SBB0066702-CYANO-2-CYCLOPROPYLACETIC ACID1-CYANO-1-CYCLOPROPAN CARBOXYLICACID1-Cyanocycllopropanecarboxylic Acid1-Cyano-1-cyclopropanecarboxylic acid 97%1-CYANO-1-CYCLOPROPANECARBOXYLIC ACID, 9 7%

Cyclopropane, 4SCHEMBL248308CHEMBL2477651-cyanocyclopropanecarboxylicacidSCHEMBL17224935SCHEMBL28622547BDBM821431-cyano-1-cyclopropanecarboxylate

Database identifiers

CAS: 6914-79-0
PubChem CID: 2733259
DTXSID: DTXSID70369813
ChEMBL: CHEMBL247765
EC Number: 625-962-4
Nikkaji: J1.220.391H

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 61.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 172

Physicochemical properties

Melting point: 140 °C · 140 °C (lit.)
Boiling point: 142 °C · 142 °C
Density: 1.3113 · 1.3113 (rough estimate)
refractive index: 1.426 · 1.4260 (estimate)
storage temp.: 2 · 2-8°C
pka: 2.31 · 2.31±0.20(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C5H5NO2/c6-3-5(1-2-5)4(7)8/h1-2H2,(H,7,8)
InChIKey: KSJJMSKNZVXAND-UHFFFAOYSA-N
SMILES: OC(=O)C1(CC1)C#N
CAS DataBase Reference: 6914 · 6914-79-0(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302+H312+H332-H314

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (97.9%): 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+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (97.9%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29269090
risk_code: 20/21/22-34
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 26-27-36/37/39-45-25
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H302+H312+H332-H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Chemistry & industry

Applications

Uses1-Cyano-1-cyclopropanecarboxylic acid may be used in the synthesis of amidine-based nanomolar sphingosine kinase1 subtype-selective inhibitors.

General Description1-Cyano-1-cyclopropanecarboxylic acid (1-Cyanocyclopropanecarboxylic acid) is a substituted cyclopropane. It is the intermediate formed during homoconjugate addition of nucleophiles to cyclopropane-1,1-dicarboxylate derivative.