Completing data — refresh the page later to see the latest
Basic information
- CAS
77532-79-7- Standard SMILES
Cc1ccc(F)cc1C#N- InChIKey
IBRODYNXELBTJC-UHFFFAOYSA-N- Molecular formula
- C8H6FN
- Average molar mass
- 135.14 g/mol
- Monoisotopic mass
- 135.04842736
Names & identifiers
- Preferred name
- 5-Fluoro-2-methylbenzonitrile
- IUPAC
- 5-fluoro-2-methylbenzonitrile
- English name
- 5-Fluoro-2-methylbenzonitrile
- Molecular formula
- C8H6FN
- Molecular weight
- 135.14
Names & synonyms
5-Fluoro-2-methylbenzonitrile77532-79-7DTXSID30335034RefChem:102631DTXCID80286123623-177-1IBRODYNXELBTJC-UHFFFAOYSA-N2-cyano-4-fluorotoluene2-methyl-5-fluorobenzonitrileBenzonitrile, 5-fluoro-2-methyl-5-Fluoro-2-methyl-benzonitrileMFCD00042295
Show more names
5-Fluoro-2-methylben5-FLUORO-O-TOLUNITRILEMethyl-5-fluorobenzonitrile5-Fluoro-o-tolunitrile (CN=1)5-Fluoro-2-methylbenzonitrile>Benzonitrile, 5-fluoro-2-methyl-5-Fluoro-2-methylbenzonitrile 98%
SCHEMBL1015235-fluoro-2-methylbenzenecarbonitrileAKOS009158106AC-4087PS-9123F0747EN300-626193-FLUORO-6-METHYLBENZONITRILE
Database identifiers
- CAS
77532-79-7- PubChem CID
- 522668
- DTXSID
DTXSID30335034- EC Number
- 623-177-1
- Nikkaji
- J2.937.591G
Properties
Computed structural propertiesFilling in
- XLogP
- 2.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 158
Physicochemical properties
- Melting point
- 43 · 43-45 °C (lit.)
- Boiling point
- 230 °C · 230°C (rough estimate)
- Density
- 1.1203 · 1.1203 (estimate)
- Flash point
- 175 °F · 175 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Light yellow to Light orange
- BRN
- 7700578 · 7700578
- InChI
- InChI=1S/C8H6FN/c1-6-2-3-8(9)4-7(6)5-10/h2-4H,1H3
- InChIKey
- IBRODYNXELBTJC-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC(F)=CC=C1C
- CAS DataBase Reference
- 77532 · 77532-79-7(CAS DataBase Reference)
- NIST Chemistry Reference
- 5 · 5-Fluoro-2-methylbenzonitrile(77532-79-7)
- UNSPSC Code
- 12352100 · 12352100
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
H302 (14.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (14.6%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (97.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (14.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (14.6%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (95.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (14.6%)；Acute Tox. 4 (14.6%)；Skin Irrit. 2 (97.9%)；Eye Dam. 1 (83.3%)；Eye Irrit. 2 (14.6%)；Acute Tox. 4 (14.6%)；STOT SE 3 (95.8%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- 3276
- hs_code
- 29269090
- risk_code
Chemistry & industry
Applications
Uses5-Fluoro-2-methylbenzonitrile is a yellow, low-melting-point solid that can be used as an intermediate in organic and pharmaceutical synthesis.
General Description5-Fluoro-2-methylbenzonitrile is an aryl fluorinated building block.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Related reactions
14 records
Compound notes
Loading…