Basic information
- Standard SMILES
N#CCc1ccccc1Cl- InChIKey
MRDUURPIPLIGQX-UHFFFAOYSA-N- Molecular formula
- C8H6ClN
- Average molar mass
- 151.59 g/mol
- Monoisotopic mass
- 151.01887687
Names & identifiers
- Preferred name
- (o-Chlorophenyl)acetonitrile
- IUPAC
- 2-(2-chlorophenyl)acetonitrile
- English name
- 2-(2-Chlorophenyl)acetonitrile
- Molecular formula
- C8H6ClN
- Molecular weight
- 151.59
Names & synonyms
2856-63-5Benzeneacetonitrile, 2-chloro-(2-Chlorophenyl)acetonitrile2-Chlorobenzeneacetonitrile(o-Chlorophenyl)acetonitrileAcetonitrile, (o-chlorophenyl)-EINECS 220-669-4NSC 39462DTXSID40182773RefChem:406710DTXCID80105264Benzeneacetonitrile, 2-chloro-(9CI)
Show more names
2-Cyanobenzyl chlorideOCCN2-Chlorobenzyl2-Chlorobenzyl cyaniDopamine Impurity 36Oxiconazole Impurity 100-Chloro benzoy cyanidel
Acetonitrile, (o-chlorophenyl)-(8CI)220-669-4InChI=1/C8H6ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2-Chlorobenzyl cyanide2-(2-chlorophenyl)acetonitrile2-Chlorophenylacetonitrileo-Chlorobenzyl cyanideo-Chlorophenylacetonitrile
Database identifiers
- CAS
2856-63-5- PubChem CID
- 76112
- DTXSID
DTXSID40182773- UNII
- 3Y6ZL4BQ95
- EC Number
- 220-669-4
- Nikkaji
- J160K
Properties
Computed structural properties
- XLogP
- 2.2
- 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
- 147
Physicochemical properties
- Melting point
- 24 °C · 24 °C (lit.)
- Boiling point
- 240 · 240-242 °C (lit.)
- Density
- 1 · 1
- refractive index
- 1.5425 · 1.5425-1.5445
- Flash point
- 110 °C · >110°C
- storage temp.
- Sealed in dry,Room Temperature
- Water Solubility
- Insoluble in water
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- powder to lump to clear liquid
- color
- White or Colorless to Light yellow
- FreezingPoint
- 22 to · 22.0 to 25.0 ℃
- BRN
- 2043683 · 2043683
- Exposure limits
- 25 mg/m3 · NIOSH: IDLH 25 mg/m3
- InChI
- 1S/C8H6ClN/c9-8-4-2-1-3-7(8)5-6-10/h1-4H,5H2
- InChIKey
- MRDUURPIPLIGQX-UHFFFAOYSA-N
- SMILES
- Clc1ccccc1CC#N
- CAS DataBase Reference
- 2856 · 2856-63-5(CAS DataBase Reference)
- FDA UNII
- 3 Y6ZL4BQ95 · 3Y6ZL4BQ95
- NIST Chemistry Reference
- 2 · 2-Chlorobenzyl cyanide(2856-63-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Warning
- Hazard statements
- 301 · H301+H311+H331-H300-H311-H331-H315-H319-H335
- Precautionary statements
- 280 h-P309-P310-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P305+P351+P338 · P280h-P309-P310-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,Xi
- Risk Statements
- 36 · 36/37/38-23/24/25
- Safety Statements
- 45 · 45-36/37/39-28B-26-22
- RIDADR
- 3276 · 3276
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269095 · 29269095
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Limited Quantities
- 0.5 Kg · 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H301 (89.6%): Toxic if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Benzeneacetonitrile, 2-chloro-
2-Chlorobenzyl cyanide: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (89.6%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269095
- risk_code
- 36/37/38-23/24/25
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- T,Xi
- hazard_note
- Irritant
- safety_code
- 45-36/37/39-28B-26-22
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H301+H311+H331-H300-H311-H331-H315-H319-H335
- Limited Quantities
- 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P280h-P309-P310-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501-P305+P351+P338
Chemistry & industry
Applications
Uses2-Chlorobenzyl cyanide was used in the synthesis of clopidogrel, platelet aggregation inhibitor.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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