Basic information
- CAS
3009-97-0- Standard SMILES
N#CCNc1ccccc1- InChIKey
KAXCEFLQAYFJKV-UHFFFAOYSA-N- Molecular formula
- C8H8N2
- Average molar mass
- 132.16 g/mol
- Monoisotopic mass
- 132.06874826
Names & identifiers
- Preferred name
- Anilinoacetonitrile
- IUPAC
- 2-anilinoacetonitrile
- English name
- N-Phenylglycinonitrile
- Molecular formula
- C8H8N2
- Molecular weight
- 132.16
Names & synonyms
2-(Phenylamino)acetonitrile(Phenylamino)acetonitrileAnilinoacetonitrileAcetonitrile, anilino-N-(Cyanomethyl)aniline1-AnilinoacetonitrileGlycinonitrile, N-phenyl-N-PhenylglycinenitrileNSC 7611EINECS 221-129-0XBN69BE6X2BRN 2206191
Show more names
anilino-acetonitrilphenylglycinenitrile2-anilinoacetonitrileN-PHENYLGLYCINONITRILE2-phenylglycinonitrile
AI3-02755NSC-7611DTXSID80184175EC 221-129-0ACETONITRILE, 2-(PHENYLAMINO)-RefChem:112818Acetonitrile, anilino-(8CI)DTXCID90106666
Database identifiers
- CAS
3009-97-0- PubChem CID
- 76372
- DTXSID
DTXSID80184175- ChEMBL
CHEMBL1229843- UNII
- XBN69BE6X2
- EC Number
- 221-129-0
- Nikkaji
- J7.661I
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 35.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 127
Physicochemical properties
- Melting point
- 40 °C · 40 °C
- Boiling point
- 234.08 °C · 234.08°C (rough estimate)
- Density
- 1.1083 · 1.1083 (rough estimate)
- refractive index
- 1.6013 · 1.6013 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Crystalline Low Melting Solid
- pka
- 1.28 · 1.28±0.50(Predicted)
- color
- Yellow
- InChI
- 1S/C8H8N2/c9-6-7-10-8-4-2-1-3-5-8/h1-5,10H,7H2
- InChIKey
- KAXCEFLQAYFJKV-UHFFFAOYSA-N
- SMILES
- N#CCNc1ccccc1
- CAS DataBase Reference
- 3009 · 3009-97-0
- FDA UNII
- 69 BE6X2 · XBN69BE6X2
- UNSPSC Code
- 12352209 · 12352209
- Symbol(GHS)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (99.1%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P316, P305+P354+P338, P317, P321, P330, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 108 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: Anilinoacetonitrile (EC: 221-129-0)
Hazard Classes and CategoriesAcute Tox. 3 (99.1%)
Safety data
- wgk
- WGK 3
- hs_code
- 29269095
- risk_code
- 20/21/22-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_code
- Xn
- safety_code
- 36/37
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard statements
- H412-H301-H318
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 OralEye Dam. 1
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P273-P501-P280-P305+P351+P338-P310
Chemistry & industry
Applications
UsesN-Phenylglycinonitrile is a useful building block used in the preparation of purine derivatives with ability to inhibit protein kinases by competitive displacement of ATP.
Preparation methods
PreparationAniline and hydroxyacetonitrile react in the presence of a catalyst until the hydroxyacetonitrile content is less than 1%; acid is added to adjust the pH value, and the organic phase in the lower layer of the reaction solution is separated while hot and then processed to obtain N-Phenylglycinonitrile.
Upstream & downstream products
Downstream products
Suppliers100 total
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
HebeiShuoshengImportandExportco.,Ltd+86-18532138899 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Related reactions
4 records
Compound notes
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