Basic information
- CAS
622-75-3- Standard SMILES
N#CCc1ccc(CC#N)cc1- InChIKey
FUQCKESKNZBNOG-UHFFFAOYSA-N- Molecular formula
- C10H8N2
- Average molar mass
- 156.18 g/mol
- Monoisotopic mass
- 156.06874826
Names & identifiers
- Preferred name
- 1,4-Benzenediacetonitrile
- IUPAC
- 2-[4-(cyanomethyl)phenyl]acetonitrile
- English name
- 1,4-Phenylenediacetonitrile
- Molecular formula
- C10H8N2
- Molecular weight
- 156.18
Names & synonyms
1,4-Phenylenediacetonitrile2,2'-(1,4-phenylene)diacetonitrile1,4-Benzenediacetonitrilep-Phenylenediacetonitrile9UNC3XG7WLDTXSID7060758EINECS 210-751-8NSC 513731NSC-513731AI3-28790RefChem:73042DTXCID9043273
Show more names
1,4-dicyanoxyleneP-XYLYLENE CYANIDE7,8-Dicyano-p-xylene2,2'-(1,4-Phenylene)p-Bis(cyanomethyl)benzene
210-751-8FUQCKESKNZBNOG-UHFFFAOYSA-NInChI=1/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H622-75-3p-Xylylene dicyanidep-Benzenediacetonitrile2-[4-(cyanomethyl)phenyl]acetonitrile1,4-Bis(cyanomethyl)benzene
Database identifiers
- CAS
622-75-3- PubChem CID
- 69327
- DTXSID
DTXSID7060758- UNII
- 9UNC3XG7WL
- EC Number
- 210-751-8
- Nikkaji
- J100.802A
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 47.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 95 · 95-99 °C (lit.)
- Boiling point
- 270.42 °C · 270.42°C (rough estimate)
- Density
- 1.1566 · 1.1566 (rough estimate)
- refractive index
- 1.6057 · 1.6057 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- color
- White to Light yellow
- Water Solubility
- Insoluble in water.
- BRN
- 1866157 · 1866157
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- InChI=1S/C10H8N2/c11-7-5-9-1-2-10(4-3-9)6-8-12/h1-4H,5-6H2
- InChIKey
- FUQCKESKNZBNOG-UHFFFAOYSA-N
- SMILES
- C1(CC#N)=CC=C(CC#N)C=C1
- CAS DataBase Reference
- 622 · 622-75-3(CAS DataBase Reference)
- FDA UNII
- 9 UNC3XG7WL · 9UNC3XG7WL
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 (11.1%): Toxic if swallowed [Danger Acute toxicity, oral]
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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (11.1%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39-24/25-22-36
- hazard_class
- 6.1
- Storage Class
- 11 - Combustible Solids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1,4-Benzenediacetonitrile: ACTIVE
Applications
Uses1,4-Phenylenediacetonitrile, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海伟聂化工科技有限公司
Related reactions
3 records
Compound notes
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