2-Phenylpropionitrile

HCID 15761CAS 1823-91-2

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

1823-91-22-PHENYLPROPIONITRILEBenzeneacetonitrile, alpha-methyl-DTXSID10870913RefChem:89101DTXCID30818594217-354-92-Phenylpropanenitrilealpha-Methylphenylacetonitrilealpha-Methylbenzyl cyanideHydratroponitrileMFCD00001871
Show more names
alpha-MethylbenzylBenzeneacetonitrile, α-Methyl-NSC 11264NSC 374853-Benzoyl-αα-CyanoethylbenzeneA-METHYLBENZYL CYANIDEà-methylbenzyl cyanide
Benzeneacetonitrile, .alpha.-methyl-A-Methylphenylacetonitrile.alpha.-Phenylpropionitrile.alpha.-Phenylethyl cyanide.alpha.-Methylbenzyl cyanide2-Phenylpropiononitrilea-methylbenzylcyanidealpha-Phenylpropionitrile

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

Experimental & physicochemical properties

Kovats Retention Index · 2 items

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

Safety & regulation

GHS classification

GHS Classification · 5 items

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 InformationStatus: Active Update: 12-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29457
Hazard Classes and CategoriesAcute Tox. 3 (10%);Acute Tox. 4 (90%);Acute Tox. 3 (10%);Acute Tox. 4 (90%);Skin Irrit. 2 (96%);Eye Irrit. 2 (98%);Acute Tox. 3 (10%);Acute Tox. 4 (90%);STOT SE 3 (84%)

Regulatory information

Regulatory InformationStatus: Active Update: 12-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/29457

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

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzeneacetonitrile, .alpha.-methyl-: INACTIVE

Applications

Uses2-Phenylpropionitrile (cas# 1823-91-2) is a compound useful in organic synthesis.

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
合肥胜航医药科技有限公司19156016681 18326946292 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

Related reactions

29 records

Linked notes

Loading…