(Difluoromethyl)benzene
Basic information
- CAS
455-31-2- Standard SMILES
FC(F)c1ccccc1- InChIKey
JDZLOJYSBBLXQD-UHFFFAOYSA-N- Molecular formula
- C7H6F2
- Average molar mass
- 128.12 g/mol
- Monoisotopic mass
- 128.04375652
Names & identifiers
- Preferred name
- (Difluoromethyl)benzene
- IUPAC
- difluoromethylbenzene
- English name
- (Difluoromethyl)benzene
- Molecular formula
- C7H6F2
- Molecular weight
- 128.12
Names & synonyms
(difluoromethyl)benzene455-31-2benzene, (difluoromethyl)-DTXSID80348735RefChem:69973DTXCID10299807691-718-9InChI=1/C7H6F2/c8-7(9)6-4-2-1-3-5-6/h1-5,7difluoromethylbenzeneMFCD03788488alpha,alpha-difluorotolueneBenzalfluorid
Show more names
Benzylidene fluorideBenzene,(difluoromethyl)-(Difluoromethyl)benzene>alpha,alpha-Difluorotoluene(Difluoromethyl)benzene 97%Benzalfluoride,a,a-Difluorotoluene
a,a-difluorotoluenedifluoromethyl-benzeneSCHEMBL60955SCHEMBL188438SCHEMBL315898SCHEMBL316215SCHEMBL449374(Difluoromethyl)benzene, 97%
Database identifiers
- CAS
455-31-2- PubChem CID
- 640452
- DTXSID
DTXSID80348735- ChEMBL
CHEMBL4452721- EC Number
- 691-718-9
- Nikkaji
- J12.608J
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 75
Experimental & physicochemical properties
SpringerMaterials Properties19F nuclear magnetic resonance spectrum
Physicochemical properties
- Boiling point
- 135 °C · 135°C(lit.)
- Density
- 1.138 g/mL · 1.138 g/mL at 25 °C
- refractive index
- 20 · n20/D1.458
- Flash point
- 35 ℃ · 35℃
- storage temp.
- 2 · Storage temp. 2-8°C
- form
- clear liquid
- color
- Colorless to Light yellow to Light orange
- InChI
- 1S/C7H6F2/c8-7(9)6-4-2-1-3-5-6/h1-5,7H
- InChIKey
- JDZLOJYSBBLXQD-UHFFFAOYSA-N
- SMILES
- FC(F)c1ccccc1
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS05
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
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 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 CategoriesFlam. Liq. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 2920 3(8) / PGII
- hs_code
- 2903998090
- risk_code
- 10-34
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- Xi,C
- safety_code
- 26-36/37/39-45
- hazard_class
- IRRITANT
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H226-H314
- Hazard Classifications
- Eye Dam. 1Flam. Liq. 3Skin Corr. 1B
- Precautionary statements
- P210-P233-P240-P280-P303+P361+P353-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
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Compound notes
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