Basic information
- CAS
375-01-9- Standard SMILES
OCC(F)(F)C(F)(F)C(F)(F)F- InChIKey
WXJFKAZDSQLPBX-UHFFFAOYSA-N- Molecular formula
- C3F7CH2OH
- Average molar mass
- 200.05 g/mol
- Monoisotopic mass
- 200.00721226
Names & identifiers
- Preferred name
- Heptafluorobutanol
- IUPAC
- 2,2,3,3,4,4,4-heptafluorobutan-1-ol
- English name
- 2,2,3,3,4,4,4-Heptafluoro-1-butanol
- Molecular formula
- C4H3F7O
- Molecular weight
- 200.05
Names & synonyms
2,2,3,3,4,4,4-Heptafluoro-1-butanol1h,1h-heptafluorobutanolRefChem:406826Heptafluorobutanol375-01-92,2,3,3,4,4,4-Heptafluorobutan-1-ol1H,1H-Heptafluorobutanol-1(Perfluoropropyl)methanol1H,1H-Heptafluoro-1-butanol1-Butanol, 2,2,3,3,4,4,4-heptafluoro-1,1-Dihydroperfluorobutyl alcohol2,2,3,3,4,4,4-HEPTAFLUOROBUTANOL
Show more names
1,1H-perfluorobutanol1H,1H-PerfluorobutanolPERFLUOROPROPYL CARBINOL1H,1H-Perfluoro-1-butanol
1,1-Dihydroperfluorobutanol1,1-H,H-Heptafluorobutanol3:1 Fluorotelomer alcoholButanol, 2,2,3,3,4,4,4-heptafluoro-NSC 605281h,1h-heptafluorobutan-1-olPerfluoro-1,1-dihydrobutanolheptafluoro-1-butanol
Database identifiers
- CAS
375-01-9- PubChem CID
- 9776
- DTXSID
DTXSID4059914- ChEMBL
CHEMBL4570439- UNII
- 5R7VC6NQE7
- EC Number
- 206-782-1
- Nikkaji
- J70.068A
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 159
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Alcohols
PFAS
PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008
PFAS -> Fluorotelomer based substances
PFAS -> OECD Category
PFAS -> Other/unspecified
PFAS -> F-telomer alcohols (FTOH)
PFAS -> Other/unspecified
SpringerMaterials PropertiesBoiling point
LogP1.81
Vapor Pressure33.1 [mmHg]
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
Physicochemical properties
- Boiling point
- 96 · 96-97 °C(lit.)
- Density
- 1.6 g/mL · 1.6 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.3(lit.)
- Flash point
- 77 °F · 77 °F
- storage temp.
- Flammables area
- form
- Crystalline Powder
- pka
- 12.53 · 12.53±0.10(Predicted)
- Specific Gravity
- 1.6 · 1.600
- color
- White to light beige
- Water Solubility
- Not miscible or difficult to mix in water.
- BRN
- 1761907 · 1761907
- Henry's Law Constant
- 2.1 · 2.1×10-2 mol/(m3Pa) at 25℃, I. et al. (1999)
- InChI
- InChI=1S/C4H3F7O/c5-2(6,1-12)3(7,8)4(9,10)11/h12H,1H2
- InChIKey
- WXJFKAZDSQLPBX-UHFFFAOYSA-N
- SMILES
- C(O)C(F)(F)C(F)(F)C(F)(F)F
- CAS DataBase Reference
- 375 · 375-01-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 5 R7VC6NQE7 · 5R7VC6NQE7
- EPA Substance Registry System
- 1 · 1-Butanol, 2,2,3,3,4,4,4-heptafluoro- (375-01-9)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
- Precautionary statements
- 210 · P210-P370+P378
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,F
- Risk Statements
- 10 · 10-36/37/38
- Safety Statements
- 16 · 16-26
- RIDADR
- 1987 · UN 1987 3/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 4130000 · EL4130000
- Hazard Note
- Flammable/Irritant
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29055900 · 29055900
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 3 · Flam. Liq. 3
- REACH Registrations
- Inactive
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 15-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/28355
Hazards Summary
Produced signs of neurotoxicity (narcosis) in 6-hr lethal-concentration study of rats; Significantly increased mean liver weights (accompanied by increased alkaline phosphatase) observed in 5-day inhalation study of rats at 1,000 ppm/6hr/day; [EPA - TSCATS] A skin and strong eye irritant; Harmful by inhalation; [Alfa Aesar MSDS] See 2,2,3,3,4,4,5,5-Octafluoro-1-pentanol.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) > 2,000 ppm/6hr
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EL4130000
- ridadr
- UN 1987 3/PG 3
- hs_code
- 29055900
- risk_code
- 10-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_code
- Xi,F
- hazard_note
- Flammable/Irritant
- safety_code
- 16-26
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Inactive
- Hazard Classifications
- Flam. Liq. 3
- Precautionary statements
- P210-P370+P378
Chemistry & industry
Uses & manufacturing
Uses• Processing aid [Ref: CAS2019 (US2559749)]
Use Classification
PFAS -> F-telomer alcohols (FTOH)
PFAS (per- and polyfluoroalkyl substances) -> OECD Category
General Manufacturing Information1-Butanol, 2,2,3,3,4,4,4-heptafluoro-: ACTIVE
Applications
Uses2,2,3,3,4,4,4-Heptafluoro-1-butanol can be used to synthesize poly(2-hydroxyethyl vinyl ether)-block-poly(2-(2,2,3,3,4,4,4-heptafluorobutoxy)ethyl vinyl ether) (poly(HOVE-b-HFBOVE), a fluorinated amphiphilic block copolymer.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
19 records
Compound notes
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