CAS 1075-76-9 3-Anilinopropionitrile (HCID 14100)

Names & identifiers

Preferred name: 3-Anilinopropionitrile
IUPAC: 3-anilinopropanenitrile
English name: 3-Anilinopropionitrile
Molecular formula: C9H10N2
Molecular weight: 146.19

Names & synonyms

3-Anilinopropionitrile3-(phenylamino)propanenitrile3-AnilinopropanenitrilePropanenitrile, 3-(phenylamino)-3-(phenylamino)propionitrileAI3-525603-Phenylamino-propionitrileEINECS 214-057-6BRN 0509166S4YM38H4U6NSC-806633-(N-PHENYLAMINO)PROPIONITRILE

Show more names

ICLA-008AKOS 92459AURORA KA-3270N-CYANETHYLANILINETIMTEC-BB SBB004106N-CYANOETHYL ANILINEN-Cyanoethyl-Anilide3-Anilinopropane acid3-anilino-propionitril

UNII-S4YM38H4U6Aniline, N-beta-cyanoethyl-DTXSID8051548FENJKTQEFUPECW-UHFFFAOYSA-4-12-00-00890 (Beilstein Handbook Reference)RefChem:93013DTXCID6030100214-057-6

Database identifiers

CAS: 1075-76-9
PubChem CID: 14100
DTXSID: DTXSID8051548
UNII: S4YM38H4U6
EC Number: 214-057-6
Nikkaji: J126.361G

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 35.8 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 139

Physicochemical properties

Melting point: 52 · 52-53 °C(lit.)
Boiling point: 160 °C · 160 °C / 6mmHg
Density: 0.9935 · 0.9935 (rough estimate)
refractive index: 1.621 · 1.6210 (estimate)
Flash point: 230 °F · >230 °F
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Water Solubility: Insoluble in water
form: powder to crystal
pka: 3.7 · 3.70±0.50(Predicted)
color: White to Orange to Green
CAS DataBase Reference: 1075 · 1075-76-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 4 YM38H4U6 · S4YM38H4U6
NIST Chemistry Reference: Aniline, n-beta-cyanoethyl-(1075-76-9)
EPA Substance Registry System: 3 · Propanenitrile, 3-(phenylamino)- (1075-76-9)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xn
Risk Statements: 20 · 20/21/22-36/37/38-20/21
Safety Statements: 26 · 26-37/39-36/37
WGK Germany: 3 · 3
RTECS: 770000 · UG0770000
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29269090 · 29269090
Toxicity: 50 orl-rat: · LD50 orl-rat: 4700 mg/kg GTPZAB 32(9),50,88
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 11-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25012

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Safety data

wgk: 3
tsca: TSCA listed
rtecs: UG0770000
hs_code: 29269090
Toxicity: LD50 orl-rat: 4700 mg/kg GTPZAB 32(9),50,88
risk_code: 20/21/22-36/37/38-20/21
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-37/39-36/37
hazard_class: IRRITANT
Hazard statements: H315-H319
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313