Basic information
- Standard SMILES
N#Cc1cccc(F)c1- InChIKey
JZTPKAROPNTQQV-UHFFFAOYSA-N- Molecular formula
- C7H4FN
- Average molar mass
- 121.11 g/mol
- Monoisotopic mass
- 121.03277735
Names & identifiers
- Preferred name
- 3-Fluorobenzonitrile
- IUPAC
- 3-fluorobenzonitrile
- English name
- 3-Fluorobenzonitrile
- Molecular formula
- C7H4FN
- Molecular weight
- 121.11
Names & synonyms
3-FluorobenzonitrileBenzonitrile, 3-fluoro-EINECS 206-963-5NSC 88310DTXSID00599543-FLUORO-BENZOIC ACID-NITRILERefChem:93950DTXCID7039751206-963-5InChI=1/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4JZTPKAROPNTQQV-UHFFFAOYSA-N403-54-3
Show more names
M-fluoronitrile3-fluoronitrileM-FLUOROBENZONITILE-Fluorobenzonitrile3-fluoro-benzonitril3-cyanofluorobenzene
m-Fluorobenzonitrilem-CyanofluorobenzeneBenzonitrile, m-fluoro-MFCD000017973-fluoro-BenzonitrileLetrozole Impurity 1992WAP6RV75NSC-88310
Database identifiers
- CAS
403-54-3- PubChem CID
- 67880
- DTXSID
DTXSID0059954- UNII
- 92WAP6RV75
- EC Number
- 206-963-5
- Nikkaji
- J208.519D
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Physicochemical properties
- Melting point
- 16 °C · −16 °C(lit.)
- Boiling point
- 182 · 182-183 °C753 mm Hg(lit.)
- Density
- 1.133 g/mL · 1.133 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.5043(lit.)
- Flash point
- 154 °F · 154 °F
- storage temp.
- Sealed in dry,Room Temperature
- form
- Liquid
- Specific Gravity
- 1.133 · 1.133
- color
- Clear colorless to yellow
- BRN
- 1858941 · 1858941
- InChI
- InChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H
- InChIKey
- JZTPKAROPNTQQV-UHFFFAOYSA-N
- SMILES
- C(#N)C1=CC=CC(F)=C1
- CAS DataBase Reference
- 403 · 403-54-3(CAS DataBase Reference)
- FDA UNII
- 92 WAP6RV75 · 92WAP6RV75
- NIST Chemistry Reference
- 3 · Benzonitrile, 3-fluoro-(403-54-3)
- EPA Substance Registry System
- 3 · Benzonitrile, 3-fluoro- (403-54-3)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xn,T,Xi
- Risk Statements
- 22 · 22-37/38-41-36/37/38-20/21/22
- Safety Statements
- 26 · 26-39-36/37/39-36
- RIDADR
- 3276 · UN 3276 6.1/PG 3
- WGK Germany
- 3 · 3
- Hazard Note
- Toxic
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1
- PackingGroup
- III
- HS Code
- 29269090 · 29269090
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.8%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3276 6.1/PG 3
- hs_code
- 29269090
- risk_code
- 22-37/38-41-36/37/38-20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,T,Xi
- hazard_note
- Toxic
- safety_code
- 26-39-36/37/39-36
- 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
- Hazard statements
- H302-H315-H318-H335
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 3-fluoro-: ACTIVE
Applications
Uses3-Fluorobenzonitrile has been used in the preparation of bis(3-cyanophenoxy)phenylenes.
General DescriptionMicrowave spectrum of 3-fluorobenzonitrile has been studied. Amination of 3-fluorobenzonitrile with morpholine in DMSO at 100°C has been investigated.
Upstream & downstream products
Upstream raw materials
Downstream products
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