Basic information
- CAS
1202578-27-5- Standard SMILES
O=C(O)C1CCC(C(F)(F)F)CC1- InChIKey
LMEAZIIFLVDISW-UHFFFAOYSA-N- Molecular formula
- C8H11F3O2
- Average molar mass
- 196.17 g/mol
- Monoisotopic mass
- 196.07111408
Names & identifiers
- Preferred name
- 4-(Trifluoromethyl)cyclohexanecarboxylic acid
- IUPAC
- 4-(trifluoromethyl)cyclohexane-1-carboxylic acid
- English name
- 4-(Trifluoromethyl)cyclohexanecarboxylic acid
- Molecular formula
- C8H11F3O2
- Molecular weight
- 196.17
Names & synonyms
4-(Trifluoromethyl)cyclohexanecarboxylic Acid133261-33-395233-30-0cis-4-(Trifluoromethyl)cyclohexanecarboxylic Acid1202578-27-54-(trifluoromethyl)cyclohexane-1-carboxylic Acid(1r,4r)-4-(trifluoromethyl)cyclohexane-1-carboxylic acidDTXSID501254376RefChem:517153DTXCID601685140626-768-2662-970-7
Show more names
1-Carboxy-4-(trifluoromethyl)cyclohexane4-(TRIFLUOROMETHYL)CYCLOHEXANECARBOXYLI&4-(Trifluoromethyl)cyclohexanecarboxylicaci4-(Trifluoromethyl)cyclohexan-1-carboxylic acid4-(trifluoromethyl)-1-cyclohexanecarboxylic acidCyclohexanecarboxylic acid, 4-(trifluoromethyl)-4-Trifluoromethylcyclohexanecarboxylic acid cis/trans4-(trifluoromethyl)cyclohexanecarboxylic acid - [T88056]
805-904-6932-589-3trans-4-(Trifluoromethyl)cyclohexanecarboxylic Acidtrans-4-(Trifluoromethyl)cyclohexane-carboxylic acid(1R,4R)-4-(Trifluoromethyl)cyclohexanecarboxylic acidMFCD09037363trans-4-(Trifluoromethyl)cyclohexane-carboxylicacidCyclohexanecarboxylic acid, 4-(trifluoromethyl)-, trans-
Database identifiers
- CAS
1202578-27-5、133261-33-3、95233-30-0- PubChem CID
- 2779182
- DTXSID
DTXSID501254376- EC Number
- 626-768-2、662-970-7、805-904-6、932-589-3
- Nikkaji
- J2.650.062A、J2.650.912B、J2.650.917C
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 192
Physicochemical properties
- Melting point
- 71 · 71-75 °C(lit.)
- Boiling point
- 230 · 230-231°C
- Density
- 1.292 · 1.292±0.06 g/cm3(Predicted)
- storage temp.
- Store at Room Tem.
- pka
- 4.6 · 4.60±0.10(Predicted)
- form
- powder to crystal
- color
- White to Almost white
- InChI
- InChI=1S/C8H11F3O2/c9-8(10,11)6-3-1-5(2-4-6)7(12)13/h5-6H,1-4H2,(H,12,13)
- InChIKey
- LMEAZIIFLVDISW-UHFFFAOYSA-N
- SMILES
- C1(C(O)=O)CCC(C(F)(F)F)CC1
- CAS DataBase Reference
- 95233 · 95233-30-0(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332-H315-H319
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,C
- Risk Statements
- 20 · 20/21/22-36/38
- Safety Statements
- 26 · 26-36/37-7/9
- RIDADR
- 3261 · UN3261
- WGK Germany
- 3 · 3
- HazardClass
- CORROSIVE
- HS Code
- 2916200090 · 2916200090
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
- Limited Quantities
- 5 kg · 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
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
Warning
H302 (89.1%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (89.1%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (89.1%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (10.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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
Hazard Classes and Categories
Acute Tox. 4 (89.1%)；Acute Tox. 4 (89.1%)；Skin Irrit. 2 (97.8%)；Eye Irrit. 2 (97.8%)；Acute Tox. 4 (89.1%)；STOT SE 3 (10.9%)
Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)
Acute Tox. 4 (97.6%)；Acute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (97.6%)；STOT SE 3 (97.6%)
Acute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- ridadr
- UN3261
- hs_code
- 2916200090
- risk_code
- 20/21/22-36/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,C
- safety_code
- 26-36/37-7/9
- hazard_class
- CORROSIVE
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332-H315-H319
- Limited Quantities
- 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 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Suppliers42 total
上海康恩博医药科技有限公司17510465506 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]
石家庄衍晟生物科技有限公司18332018567; 18332018567 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
南京药石科技股份有限公司025-86918202 4000255188 · [email protected]
艾琪康医药科技（上海）有限公司13661411401 · [email protected]
海济医药科技（苏州）有限公司18012778619 · [email protected]
泰州精英化成医药科技有限公司523-86810021 18921709486 · [email protected]
北京伊诺凯科技有限公司15652467323 · [email protected]
石家庄州昆医药科技有限公司0311-83784138 18633934202 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
郑州九亿时光新材料有限公司+86-15225627621 +86-13213167925 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
南京药石科技股份有限公司4000255188 · [email protected]
上海炎泽化工有限公司15345144255 19901447308 · [email protected]
泰迩生物医药泰州有限公司052386810091 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
山东小野化学股份有限公司0539-6362799 20）
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
艾琪康医药科技（上海）有限公司13512160998; 13512160998 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
上海吉至生化科技有限公司021-4009004166/18616739031 18616739031 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Shanghai Sunwise Chemical Co., Ltd+8615921545356 · [email protected]
Pharmahands (Taizhou) Co., Ltd.+86 523-86200360
Hefei TNJ Chemical Industry Co.,Ltd.+86-0551-65418684 +86-18949823763 · [email protected]
江苏药泽医药科技有限公司18550739526 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Related reactions
11 records
Compound notes
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