Basic information
- CAS
817-76-5- Standard SMILES
COC(=O)CC(C)Cl- InChIKey
HDQHWBXUKZBPDN-UHFFFAOYSA-N- Molecular formula
- C5H9ClO2
- Average molar mass
- 136.58 g/mol
- Monoisotopic mass
- 136.0291072
Names & identifiers
- Preferred name
- Butanoic acid, 3-chloro-, methyl ester
- IUPAC
- methyl 3-chlorobutanoate
- English name
- methyl 3-chlorobutanoate
- Molecular formula
- C5H9ClO2
- Molecular weight
- 136.58
Names & synonyms
817-76-5Butanoic acid, 3-chloro-, methyl esterRefChem:1080330Methyl 3-chlorobutanoateMethyl 3-chlorobutyrateCrotamiton Impurity 11CH3CHClCH2C(O)OCH33-Chlorobutanoic acid methyl esterCrotamiton Impurity 11ss-ChlorbuttersauremethylesterSCHEMBL3864832HDQHWBXUKZBPDN-UHFFFAOYSA-N
Show more names
2-chloropropyl methyl ester
DTXSID3010021333-chloro-butyric acid methyl esterAKOS006283791BETA-CHLORO-N-BUTYRIC ACID METHYL ESTER
Database identifiers
- CAS
817-76-5- PubChem CID
- 79111
- DTXSID
DTXSID301002133- EC Number
- 113-816-8
- Nikkaji
- J45.097I
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 82.5
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 48 · 48-51 °C(Press: 13 Torr)
- Density
- 1.077 g/cm3 · 1.077 g/cm3
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+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%)
Chemistry & industry
Suppliers2 total
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
上海吉尔多肽有限公司+86-21-61263310 13764994101 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…