Basic information
- Standard SMILES
Oc1cccc(C(F)(F)F)c1- InChIKey
UGEJOEBBMPOJMT-UHFFFAOYSA-N- Molecular formula
- C7H5F3O
- Average molar mass
- 162.11 g/mol
- Monoisotopic mass
- 162.02924926
Names & identifiers
- Preferred name
- 3-(Trifluoromethyl)phenol
- IUPAC
- 3-(trifluoromethyl)phenol
- English name
- 3-Trifluoromethylphenol
- Molecular formula
- C7H5F3O
- Molecular weight
- 162.11
Names & synonyms
3-(Trifluoromethyl)phenol98-17-93-Trifluoromethylphenol3-Hydroxybenzotrifluoridem-HydroxybenzotrifluoridePhenol, 3-(trifluoromethyl)-NSC-9884R2R9N38UDYDTXSID7052658RefChem:496410DTXCID8031231202-645-5
Show more names
META-HYDROXYBENZOTRIFLUORIDETIMTEC-BB SBB0083293-HydroxybenzotrifL3-Trifluoromethylphe,,-Trifluoro-m-cresolTravoprost Impurity 37Trovoprost impurity 17
alpha,alpha,alpha-Trifluoro-m-cresolm-(Trifluoromethyl)phenola,a,a-trifluoro-m-cresol5-TRIFLUOROMETHYLPHENOLm-trifluoromethylphenolMFCD00002299m-Cresol, .alpha.,.alpha.,.alpha.-trifluoro-NSC 9884
Database identifiers
- CAS
98-17-9- PubChem CID
- 7376
- DTXSID
DTXSID7052658- ChEMBL
CHEMBL57877- ChEBI
CHEBI:195128- UNII
- R2R9N38UDY
- EC Number
- 202-645-5
- Nikkaji
- J21.631C
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
Ionization Efficiency
Negative
2.71
10.5
Agilent 6495
Electrospray ionization
ammonia (10nM)
Collision Cross Section121.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7052658]
Physicochemical properties
- Melting point
- 2 · −2-−1.8 °C(lit.)
- Boiling point
- 178 · 178-179 °C(lit.)
- Density
- 1.333 g/mL · 1.333 g/mL at 25 °C(lit.)
- vapor pressure
- 0.56 mm · 0.56 mm Hg ( 40 °C)
- refractive index
- 20 · n20/D 1.458(lit.)
- Flash point
- 165 °F · 165 °F
- storage temp.
- Inert atmosphere,Room Temperature
- form
- Liquid
- pka
- 8.68 · 8.68(at 25℃)
- color
- Clear yellow
- Water Solubility
- insoluble
- BRN
- 2045663 · 2045663
- InChI
- 1S/C7H5F3O/c8-7(9,10)5-2-1-3-6(11)4-5/h1-4,11H
- InChIKey
- UGEJOEBBMPOJMT-UHFFFAOYSA-N
- SMILES
- Oc1cccc(c1)C(F)(F)F
- LogP
- 2.95 at · 2.95 at 25℃
- CAS DataBase Reference
- 98 · 98-17-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 2 R9N38UDY · R2R9N38UDY
- NIST Chemistry Reference
- 3 · Phenol, 3-(trifluoromethyl)-(98-17-9)
- EPA Substance Registry System
- 3 · 3-(Trifluoromethyl)phenol (98-17-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,T
- Risk Statements
- 37 · 37/38-41-34-24/25-36/37/38
- Safety Statements
- 26 · 26-39-45-36/37/39
- WGK Germany
- 3 · 3
- RTECS
- 3510000 · GP3510000
- Hazard Note
- Irritant
- TSCA
- TSCA listed
- HazardClass
- TOXIC
- HS Code
- 29081990 · 29081990
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.8% (1 of 124) of reports.
Danger
H301 (31.5%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (33.9%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (37.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (66.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (33.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (29%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (31.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (32.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H412 (62.1%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 124 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 124 reports by companies.；There are 14 notifications provided by 123 of 124 reports by companies with hazard statement code(s).；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
Regulatory Information
Chemical: Phenol, 3-(trifluoromethyl)-
Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566
Hazard Classes and CategoriesAcute Tox. 3 (31.5%)；Acute Tox. 4 (33.9%)；Acute Tox. 4 (37.9%)；Skin Corr. 1 (66.1%)；Skin Irrit. 2 (33.1%)；Eye Dam. 1 (29%)；Eye Irrit. 2 (31.5%)；STOT SE 3 (32.3%)；Aquatic Chronic 3 (62.1%)
Regulatory information
Regulatory Information
Chemical: Phenol, 3-(trifluoromethyl)-
Status: Active Update: 22-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/5566
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- GP3510000
- hs_code
- 29081990
- risk_code
- 37/38-41-34-24/25-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,T
- hazard_note
- Irritant
- safety_code
- 26-39-45-36/37/39
- hazard_class
- 8
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationPhenol, 3-(trifluoromethyl)-: ACTIVE
Applications
Uses3-Trifluoromethylphenol was used in the preparation of travoprost (antiglaucoma agent).
Upstream & downstream products
Downstream products
Suppliers50 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
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衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
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上海创欣化学有限公司021-54253545
T&W GROUP021-61551611 13296011611 · [email protected]
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Syntechem Co.,Ltd[email protected]
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上海德默医药科技有限公司400-021-7337 2355568890 · [email protected]
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Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海贺康生物技术有限公司17721021104 18939837085 · [email protected]
上海湄水化工科技有限公司021-60549325 18616193163
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
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安徽科迪达化工有限公司0554-2106669 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
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Additional notes
DefinitionChEBI: 3-(Trifluoromethyl)phenol is a member of (trifluoromethyl)benzenes.
Related reactions
299 records
Linked notes
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