Basic information
- Standard SMILES
N#Cc1cccc(C(F)(F)C(=O)O)c1- InChIKey
KAAGTQJOVCSSQR-UHFFFAOYSA-N- Molecular formula
- C9H5F2NO2
- Average molar mass
- 197.14 g/mol
Names & identifiers
- Preferred name
- 2-(3-Cyanophenyl)-2,2-difluoroacetic acid
- IUPAC
- 2-(3-cyanophenyl)-2,2-difluoroacetic acid
- English name
- 2-(3-Cyanophenyl)-2,2-difluoroacetic Acid
- Molecular formula
- C9H5F2NO2
- Molecular weight
- 197.14
Names & synonyms
2-(3-cyanophenyl)-2,2-difluoroacetic acid1249974-01-3MFCD167488682-(3-Cyanophenyl)-2,2-difluoroaceticAcidSCHEMBL22285654KAAGTQJOVCSSQR-UHFFFAOYSA-NAC1394AKOS011682887AC-29844CS-12163SY0388892-(3-cyanophenyl)-22-difluoroacetic acid
Show more names
3-Cyano-α,α-difluorobenzeneacetic acidBenzeneacetic acid, 3-cyano-α,α-difluoro-
DB-202107CS-02690822-(3-cyanophenyl)-2,2-difluoro-acetic acidEN300-1138246F678880
Database identifiers
- CAS
1249974-01-3
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 282
Physicochemical properties
- Boiling point
- 334.8 · 334.8±37.0 °C(Predicted)
- Density
- 1.42 · 1.42±0.1 g/cm3(Predicted)
- pka
- 0.88 · 0.88±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H302+H312+H332-H315
- Precautionary statements
- 280 · P280-P301+P312-P305+P351+P338
- HS Code
- 2926907090 · 2926907090
Safety & regulation
Safety data
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H302+H312+H332-H315
- Precautionary statements
- P280-P301+P312-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers11 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏艾康生物医药研发有限公司025-025-66113011 15955137747 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
天津泛德科技发展有限公司15620920485; 15620920485 · [email protected]
北京奥秘佳得医药科技有限公司+86-13522808617 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海索本生物科技有限公司15088289376;13917786310 · [email protected]
范德(北京)生物科技有限责任公司15911056312 · [email protected]
Accela ChemBio Inc.+1-858-6993322 +86-18019713315 · [email protected]
上海迈瑞尔生化科技有限公司18621169109 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
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Linked notes
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