Basic information
- CAS
1578-62-7- Standard SMILES
CC(C)C(F)C(=O)O- InChIKey
DPPSUGSPUHMWEH-UHFFFAOYSA-N- Molecular formula
- C5H9FO2
- Average molar mass
- 120.12 g/mol
- Monoisotopic mass
- 120.05865769
Names & identifiers
- Preferred name
- 2-Fluoro-3-methylbutanoic acid
- IUPAC
- 2-fluoro-3-methylbutanoic acid
- English name
- 2-Fluoro-3-methylbutyric acid
- Molecular formula
- C5H9FO2
- Molecular weight
- 120.12
Names & synonyms
2-fluoro-3-methylbutanoic acidRefChem:472261834-614-21578-62-72-Fluoro-3-methylbutyric acidButanoic acid, 2-fluoro-3-methyl-2-Fluoro-3-methylbutanoicacidBUTYRIC ACID, 2-FLUORO-3-METHYL-MFCD01737272NSC 84354AI3-285532-fluoro-3-methyl-butanoic acid
Show more names
NSC84354WLN: QVYFY1&1SCHEMBL2995714SCHEMBL6973206NSC-84354AKOS006379396AT16244DA-17948
Database identifiers
- CAS
1578-62-7- PubChem CID
- 15310
- EC Number
- 834-614-2
- Nikkaji
- J40.570A
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 90.4
Physicochemical properties
- Melting point
- 35 · 35-40℃
- Boiling point
- 182 ℃ · 182℃
- Density
- 1.073 · 1.073
- Flash point
- 64 ℃ · 64℃
- storage temp.
- 2 · 2-8°C
- pka
- 2.7 · 2.70±0.10(Predicted)
- Appearance
- 40 °C · Colorless to off-white 40°C Liquid
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H315-H318-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501
- HS Code
- 9999999999 · 9999999999
- Toxicity
- 50 · mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02943,
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
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 9999999999
- Toxicity
- mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02943,
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- Hazard statements
- H302-H315-H318-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P403+P233-P405-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Suppliers11 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hangzhou Sage Chemical Co., Ltd.+86057186818502 13588463833 · [email protected]
上海拓朴医药科技有限公司+86 (21) 5196-9732
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
上海未原科技有限公司13024122785 17356341931 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Alchem Pharmtech,Inc.8485655694 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
重庆卡兰医药有限公司[email protected]
Related reactions
1 records
Compound notes
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