Basic information
- CAS
1513-44-6- Standard SMILES
Nc1cc(C(F)(F)F)ccc1S(=O)(=O)O- InChIKey
LHIOGENQCVAALC-UHFFFAOYSA-N- Molecular formula
- C7H6F3NO3S
- Average molar mass
- 241.19 g/mol
- Monoisotopic mass
- 241.00204871
Names & identifiers
- Preferred name
- 3-Amino-alpha,alpha,alpha-trifluorotoluene-4-sulphonic acid
- IUPAC
- 2-amino-4-(trifluoromethyl)benzenesulfonic acid
- English name
- 3-amino-alpha,alpha,alpha-trifluorotoluene-4-sulphonic acid
- Molecular formula
- C7H6F3NO3S
- Molecular weight
- 241.19
Names & synonyms
1513-44-62-amino-4-(trifluoromethyl)benzenesulfonic acid2-amino-4-(trifluoromethyl)benzene-1-sulfonic acid3-Amino-alpha,alpha,alpha-trifluorotoluene-4-sulphonic acidBenzenesulfonic acid, 2-amino-4-(trifluoromethyl)-NSC-1461262-amino-4-trifluoromethyl-benzenesulfonic acidEINECS 216-151-2NSC1461267K9JM9Q7GRSCHEMBL4306864DTXSID00164752
Show more names
2-amino-4-(trifluoromethyl)benzenesulfonate2-Amino-ALPHA,ALPHA,ALPHA-trifluoro-4-toluenesulfonic acid
AKOS000121987NSC 146126CS-0219048NS00044326EN300-02919G20827Z568912593-Amino-alpha,alpha,alpha-trifluorotoluene-4-sulfonic acid
Database identifiers
- CAS
1513-44-6- PubChem CID
- 73933
- DTXSID
DTXSID00164752- UNII
- 7K9JM9Q7GR
- EC Number
- 216-151-2
- Nikkaji
- J30.501D
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 88.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 1
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 321
Physicochemical properties
- Melting point
- 333 · 333-334 °C (decomp)(Solv: water (7732-18-5))
- Density
- 1.629 · 1.629±0.06 g/cm3(Predicted)
- pka
- -1.92 · -1.92±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS05
- Signal word
- Warning
- Hazard statements
- 312 · H312-H314-H332-H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P280-P302+P352-P312-P322-P363-P501
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P337+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 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 CategoriesAcute Tox. 4 (66.7%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS05
- Hazard statements
- H312-H314-H332-H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P261-P271-P304+P340-P312-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P280-P302+P352-P312-P322-P363-P501
Chemistry & industry
Suppliers6 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
山东成武泽大泛科化工有限公司0530-8865559
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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