Basic information
- CAS
612-13-5- Standard SMILES
N#Cc1ccccc1CCl- InChIKey
ZSHNOXOGXHXLAV-UHFFFAOYSA-N- Molecular formula
- C8H6ClN
- Average molar mass
- 151.59 g/mol
- Monoisotopic mass
- 151.0188769
Names & identifiers
- Preferred name
- Benzonitrile, 2-(chloromethyl)-
- IUPAC
- 2-(chloromethyl)benzonitrile
- English name
- 2-(Chloromethyl)benzonitrile
- Molecular formula
- C8H6ClN
- Molecular weight
- 151.59
Names & synonyms
2-(Chloromethyl)benzonitrile612-13-52-Cyanobenzyl chlorideBenzonitrile, 2-(chloromethyl)-alpha-Chloro-o-tolunitrileo-(Chloromethyl)benzonitrileo-Cyanobenzylchlorideo-Tolunitrile, alpha-chloro-EINECS 210-292-3NSC 102157BRN 0742604DTXSID70210098
Show more names
AKOS BBS-000039772-CYANZYLCHLORIDELetrozole Impurity 29O-CYANOBENZYL CHLORIDEo-Cyano-α-chlorotolueneORTHO-CYANOBENZYLCHLORIDEalpha-chloro-o-tolunitril2-Cyanobenzyl Chloride >2-(Chloromethyl)tolunitrile
4-09-00-01707 (Beilstein Handbook Reference)RefChem:327995DTXCID70132589Benzonitrile, 2-(chloromethyl)-(9CI)210-292-32-Chloromethylbenzonitrile2-Chloromethyl-benzonitrileMFCD00019745
Database identifiers
- CAS
612-13-5- PubChem CID
- 69152
- DTXSID
DTXSID70210098- UNII
- XEH7PYD76C
- EC Number
- 210-292-3
- Nikkaji
- J48.092D
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
- 56 · 56-61°C
- Boiling point
- 252 °C · 252°C(lit.)
- Density
- 1.1976 · 1.1976 (rough estimate)
- refractive index
- 1.5437 · 1.5437 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Almost white
- InChI
- InChI=1S/C8H6ClN/c9-5-7-3-1-2-4-8(7)6-10/h1-4H,5H2
- InChIKey
- ZSHNOXOGXHXLAV-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC=C1CCl
- CAS DataBase Reference
- 612 · 612-13-5(CAS DataBase Reference)
- FDA UNII
- 7 PYD76C · XEH7PYD76C
- Symbol(GHS)
- 5 · GHS05,GHS06
- Signal word
- Danger
- Hazard statements
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
Warning
H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95%)
Safety data
- ridadr
- UN 2923 8/6.1/PG II
- hs_code
- 2926907090
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06
- hazard_class
- 8/6.1
- packing_group
- II
- Hazard statements
- H301-H314
- Precautionary statements
- P501-P260-P270-P264-P280-P303+P361+P353-P301+P330+P331-P363-P301+P310+P330-P304+P340+P310-P305+P351+P338+P310-P405
Chemistry & industry
Applications
Uses2-(Chloromethyl)benzonitrile can be used to synthesize stilbene-based fluorescent whitening agents, such as the ER series of fluorescent whitening agents.
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]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Baoji Guokang Healthchem co.,ltd
Related reactions
3 records
Compound notes
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