Polyacrylonitrile
Properties
- Molecular formula
- C3H3N
- Molar mass
- 53.06 g/mol
- Exact mass
- 53.0265 Da
- Density
- 1.14–1.17 g/mL
- Melting point
- 350 °C (decomposes)
- Boiling point
- 77.2 °C
- Flash point
- -5 °C (closed cup)
- Water solubility
- 70 g/L (20 °C)
- logP
- 0.70Crippen estimate
- Polar surface area
- 23.8 Ų
- H-bond donors / acceptors
- 0 / 1
- Rotatable bonds
- 0
Hazards
Danger
- H225 Highly Flammable liquid and vaporFlammable liquids
- H301 Toxic if swallowedAcute toxicity, oral
- H311 Toxic in contact with skinAcute toxicity, dermal
- H315 Causes skin irritationSkin corrosion/irritation
- H317 May cause an allergic skin reactionSensitization, Skin
- H318 Causes serious eye damageSerious eye damage/eye irritation
- H331 Toxic if inhaledAcute toxicity, inhalation
- H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation
- H350 May cause cancerCarcinogenicity
- H411 Toxic to aquatic life with long lasting effectsHazardous to the aquatic environment, long-term hazard
Harmonised EU classification (CLP Annex VI, index 608-003-00-4), via PubChem.
Precautionary statements
P203, P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, P501
Identifiers
CAS number
25014-41-9SMILES
C=CC#NInChIKey
NLHHRLWOUZZQLW-UHFFFAOYSA-NInChI
InChI=1S/C3H3N/c1-2-3-4/h2H,1H2Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.00 (dd, J = 16.8, 1.4 Hz, 1H), 5.80 (dd, J = 10.8, 1.4 Hz, 1H), 5.52 (dd, J = 16.8, 10.8 Hz, 1H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 137.5, 117.2, 108.2.[M + H]+
[M + H]+ Calcd for C3H4N 54.0338[M + Na]+
[M + Na]+ Calcd for C3H3NNa 76.0158[M − H]−
[M − H]− Calcd for C3H2N 52.0193Elemental analysis
Anal. Calcd for C3H3N: C, 67.90; H, 5.70; N, 26.40.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
89 names · show all
- P 60C
- 2-Propenenitrile, homopolymer
- Acrylonitrile, polymers
- Acrylonitrile homopolymer
- PAN (polymer)
- Bulana
- Acrylonitrile polymer
- PAN
- PAN-A 425
- Taftic B
- T 75
- Solrox
- Microza KCV 3010
- Biospal 1200S
- Biospal 1800S
- CS Ultrafilter
- PAN 200
- DP 10000
- PAN-CX2
- PAN 20CX2
- ACL 1050
- Barex 1000S
- PAN 70
- Romacril FR
- Taftic CB
- PAN 12CX2
- MBR 500
- Taftic AM
- Microsphere F 80E
- PAN 7A
- Barex 2090
- PAN 1514
- Taftic A 20
- High toron BX
- CMF-DY 010
- CMF-DY 040
- SEPA RG 03
- Stork 3010
- Stork 5010
- PAN 17DX
- Hypan HN 85
- Barex 4205
- Barex 3000N
- Parex 4205
- Barex 1000
- ACP 1010
- T 75 (Acrylic polymer)
- XF 01
- PAN 150SF
- Sepro PA 350
- PAN 15SF
- Nephral 500
- Crystal 4000
- TV 3/150/2T
- GKSS HV-II
- GKSS HV-III
- GMT-L 6
- ACP 0013
- HV-II
- AN 69XS
- PAN 400
- PAN 50
- GMT-L 1
- Barex 2090S
- Taftic 120
- YK 30
- CDFH-PAN 85K
- NPAN
- Acrilan 16
- P 300
- P 700
- NH4HPAN
- P 300 (Polymer)
- P 700 (PAN polymer)
- GMT-L 10
- PAN 350
- Taftic YK 30
- Taftic YK 80
- Taftic YK 50
- AQPAN
- Refleckle MTR-A
- Sepro PA 200
- PAN 2345XT
- P 30T
- UFBIA 250
- GC-UF 0503
- SolSep UF 010104
- XG 12
- UF 010104
Work with Polyacrylonitrile
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
Acrylonitrile butadiene styrene9003-56-946 % similar
(2E)-2-Butenedinitrile764-42-140 % similar
3-Amino-2-butenenitrile1118-61-236 % similar
Vinylacetylene689-97-433 % similar
2-Butenenitrile4786-20-332 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.