Basic information
- CAS
127667-01-0- Standard SMILES
COc1ccc(F)c(C#N)c1- InChIKey
VBZLRHYLNXWZIU-UHFFFAOYSA-N- Molecular formula
- C8H6FNO
- Average molar mass
- 151.14 g/mol
- Monoisotopic mass
- 151.04334203
Names & identifiers
- Preferred name
- 2-Fluoro-5-methoxybenzonitrile
- IUPAC
- 2-fluoro-5-methoxybenzonitrile
- English name
- 2-Fluoro-5-methoxybenzonitrile
- Molecular formula
- C8H6FNO
- Molecular weight
- 151.14
Names & synonyms
2-Fluoro-5-methoxybenzonitrile127667-01-0DTXSID30379094RefChem:87102DTXCID30330120603-210-6Benzonitrile, 2-fluoro-5-methoxy-MFCD001429213-Cyano-4-fluoroanisole2-Fluoro-5-methoxy-benzonitrileSCHEMBL10171452-Fluoro-5-methoxy benzonitrile
Show more names
BUTTPARK 80\01-216-Fluoro-m-anisonitrileFluoromethoxybenzonitrile2-fluoro-methoxybenzonitrile2-Fluoro-5-methyloxybenzonitrile2-Fluoro-5-methoxybenzonitrile98%
CL8165AKOS005258058CS-W001229BP-131712-Fluoro-5-methoxybenzonitrile, AldrichCPRFluoromethoxybenzonitrile22-fluoro-5-methoxybenzenecarbonitrileAM61296
Database identifiers
- CAS
127667-01-0- PubChem CID
- 2774546
- DTXSID
DTXSID30379094- EC Number
- 603-210-6
- Nikkaji
- J331.595I
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 33 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 174
Physicochemical properties
- Melting point
- 77 · 77-80°C
- Boiling point
- 232.7 · 232.7±25.0 °C(Predicted)
- Density
- 1.18 · 1.18±0.1 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Methanol
- form
- powder to crystal
- color
- White to Almost white
- InChI
- 1S/C8H6FNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
- InChIKey
- VBZLRHYLNXWZIU-UHFFFAOYSA-N
- SMILES
- Fc1c(cc(cc1)OC)C#N
- CAS DataBase Reference
- 127667 · 127667-01-0(CAS DataBase Reference)
- UNSPSC Code
- 12352200 · 12352200
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 6 · GHS06
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H335
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+H311+H331 (11.1%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (33.3%)
Safety data
- wgk
- 3
- ridadr
- 3439
- hs_code
- 29269090
- risk_code
- 20/21/22-36/37/38-36/38
- Signal word
- Danger
- Symbol(GHS)
- GHS06
- hazard_code
- T
- hazard_note
- Toxic
- safety_code
- 26-36/37/39-45-36/37
- hazard_class
- 6.1
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- target organs
- Respiratory system
Chemistry & industry
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]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
Related reactions
16 records
Compound notes
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