Basic information
- Standard SMILES
CC(C#N)c1ccccc1- InChIKey
NVAOLENBKNECGF-UHFFFAOYSA-N- Molecular formula
- C9H9N
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.07349929
Names & identifiers
- Preferred name
- 2-Phenylpropionitrile
- IUPAC
- 2-phenylpropanenitrile
- English name
- alpha-Methylphenylacetonitrile
- Molecular formula
- C9H9N
- Molecular weight
- 131.17
Names & synonyms
Show more names
Database identifiers
- CAS
1823-91-2- PubChem CID
- 15761
- DTXSID
DTXSID10870913- EC Number
- 217-354-9
- Nikkaji
- J76.365I
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Experimental & physicochemical properties
Kovats Retention Index
1227
2038
Physicochemical properties
- Melting point
- 210 °C · 210 °C(Solv: ethyl ether (60-29-7); chloroform (67-66-3))
- Boiling point
- 231 °C · 231 °C
- Density
- 0.985 g/mL · 0.985 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5106(lit.)
- Flash point
- 201 °F · 201 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform
- form
- Oil
- color
- Clear Pale Yellow
- BRN
- 774576 · 774576
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C9H9N/c1-8(7-10)9-5-3-2-4-6-9/h2-6,8H,1H3
- InChIKey
- NVAOLENBKNECGF-UHFFFAOYSA-N
- SMILES
- CC(C#N)c1ccccc1
- CAS DataBase Reference
- 1823 · 1823-91-2(CAS DataBase Reference)
- EPA Substance Registry System
- Benzeneacetonitrile, .alpha.-methyl- (1823-91-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 26 · 26-27-37/39
- RIDADR
- 3276 · UN 3276 6.1/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (10%): Toxic if swallowed [Danger Acute toxicity, oral];H302 (90%): Harmful if swallowed [Warning Acute toxicity, oral];H311 (10%): Toxic in contact with skin [Danger Acute toxicity, dermal];H312 (90%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (96%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H331 (10%): Toxic if inhaled [Danger Acute toxicity, inhalation];H332 (90%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (84%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, 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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory information
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-27-37/39
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
Uses2-Phenylpropionitrile (cas# 1823-91-2) is a compound useful in organic synthesis.
Upstream & downstream products
Downstream products
Suppliers50 total
Related reactions
Linked notes
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