Basic information
- CAS
3821-81-6- Standard SMILES
NCC(F)C(=O)O- InChIKey
OJQNRNQELNLWHH-UHFFFAOYSA-N- Molecular formula
- C3H6FNO2
- Average molar mass
- 107.08 g/mol
- Monoisotopic mass
- 107.0382566
Names & identifiers
- Preferred name
- alpha-Fluoro-beta-alanine
- IUPAC
- 3-amino-2-fluoropropanoic acid
- English name
- DL-2-Fluoro-3-alanine
- Molecular formula
- C3H6FNO2
- Molecular weight
- 107.08
Names & synonyms
3-amino-2-fluoropropanoic acid3821-81-6alpha-Fluoro-beta-alanine2-Fluoro-beta-alanine1461S5575QDTXSID00959160FBALRefChem:555714DTXCID10835284223-318-3dl-2-Fluoro-3-alanine3-Amino-2-fluoropropionic acid
Show more names
α-Fluoro-β-alaninea-Fluoro-β-alanineDL-2-Fluoro-β-alaninealfa-Fluoro-beta-Alanine2-Fluoro-3-aminopropanoic acid
a-fluoro-b-alanineMFCD00041324Propanoic acid, 3-amino-2-fluoro-2-Fluoro-.beta.-alanineDL-2-Fluoro-beta-alanineUNII-1461S5575QPropanoic acid, 3-amino-2-fluoro-; ss-Alanine, 2-fluoro- (6CI,7CI,8CI); 3-Amino-2-fluoropropanoic acid; 2-Fluoro-ss-alanine; Fluoro-ss-alanine; a-Fluoro-ss-alanineEINECS 223-318-3
Database identifiers
- CAS
3821-81-6- PubChem CID
- 13351
- DTXSID
DTXSID00959160- ChEMBL
CHEMBL3544571- ChEBI
CHEBI:80626- UNII
- 1461S5575Q
- EC Number
- 223-318-3
- Nikkaji
- J79.862B
Properties
Computed structural properties
- XLogP
- -3
- Topological polar surface area
- 63.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 75
Physicochemical properties
- Melting point
- 222 °C · 222 °C
- Boiling point
- 264.5 · 264.5±25.0 °C(Predicted)
- Density
- 1.302 · 1.302±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer, Under Inert Atmosphere
- solubility
- Water (Slightly)
- form
- Solid
- pka
- 1.54 · 1.54±0.16(Predicted)
- color
- White to Pale Beige
- InChI
- 1S/C3H6FNO2/c4-2(1-5)3(6)7/h2H,1,5H2,(H,6,7)
- InChIKey
- OJQNRNQELNLWHH-UHFFFAOYSA-N
- SMILES
- NCC(F)C(O)=O
- FDA UNII
- 1461 S5575Q · 1461S5575Q
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (100%): 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 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 CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)
Safety data
- wgk
- 3
- hs_code
- 2922498590
- risk_code
- 36/37/38-41-37/38-22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36/37/39-39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
Chemistry & industry
Applications
Usesα-Fluoro-β-alanine (cas# 3821-81-6) is a compound useful in organic synthesis.
Suppliers43 total
南通飞宇生物科技有限公司0513-68819626 15152877458 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [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]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
吉尔生化（玉门）有限公司18221406464 18221406464;13236395639 · [email protected]
Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Related reactions
3 records
Compound notes
Loading…