Basic information
- Standard SMILES
N#CCCCCCl- InChIKey
JSAWFGSXRPCFSW-UHFFFAOYSA-N- Molecular formula
- C5H8ClN
- Average molar mass
- 117.58 g/mol
- Monoisotopic mass
- 117.03452694
Names & identifiers
- Preferred name
- 5-Chlorovaleronitrile
- IUPAC
- 5-chloropentanenitrile
- English name
- 5-Chlorovaleronitrile
- Molecular formula
- C5H8ClN
- Molecular weight
- 117.58
Names & synonyms
5-Chlorovaleronitrile5-ChloropentanenitrileValeronitrile, 5-chloro-5-Chloro-n-valeronitrile.delta.-ChlorovaleronitrileEINECS 228-481-4AI3-20151JSAWFGSXRPCFSW-UHFFFAOYSA-DTXSID20211898NSC 6156delta-ChlorovaleronitrileRefChem:102412
Show more names
CVN5-ChloropentanilChlorovaleronitrile5-Chlorovaneronitrile5-chlorovaIeronitrile5- Chloropentonitrile1-Chloro-4-cyanobutane
DTXCID50134389228-481-4InChI=1/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2JSAWFGSXRPCFSW-UHFFFAOYSA-N6280-87-1Pentanenitrile, 5-chloro-MFCD000019774-Chlorobutyl Cyanide
Database identifiers
- CAS
6280-87-1- PubChem CID
- 80474
- DTXSID
DTXSID20211898- EC Number
- 228-481-4
- Nikkaji
- J211.519K
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 71.4
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Boiling point
- 92 · 92-93 °C (10 mmHg)
- Density
- 1.045 g/mL · 1.045 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.446(lit.)
- Flash point
- 209 °F · 209 °F
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Liquid
- color
- Clear
- BRN
- 1742079 · 1742079
- InChI
- InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2
- InChIKey
- JSAWFGSXRPCFSW-UHFFFAOYSA-N
- SMILES
- C(#N)CCCCCl
- CAS DataBase Reference
- 6280 · 6280-87-1(CAS DataBase Reference)
- NIST Chemistry Reference
- 5 · 5-Chlorovaleronitrile(6280-87-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331
- Precautionary statements
- 261 · P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,Xi
- Risk Statements
- 23 · 23/24/25
- Safety Statements
- 36 · 36/37/39-45
- RIDADR
- 3276 · UN 3276 6.1/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (91.7%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 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. 3 (91.7%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269095
- risk_code
- 23/24/25
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T,Xi
- hazard_note
- Toxic
- safety_code
- 36/37/39-45
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301+H311+H331
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 InhalationAcute Tox. 3 Oral
- Precautionary statements
- P261-P264-P280-P301+P310-P302+P352+P312-P304+P340+P311
Chemistry & industry
Applications
Uses5-Chlorovaleronitrile is used as a reagent in the synthesis of cyanoguanidine derivatives which exhibit dual histamine H1 and H2 receptor antagonist activity. Also used in the synthesis of purine derivatives which exhibit antimicrobial activity.
Upstream & downstream products
Downstream products
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