Butanoic acid, 3-chloro-
Basic information
- CAS
1951-12-8- Standard SMILES
CC(Cl)CC(=O)O- InChIKey
XEEMVPPCXNTVNP-UHFFFAOYSA-N- Molecular formula
- C4H7ClO2
- Average molar mass
- 122.55 g/mol
- Monoisotopic mass
- 122.0134572
Names & identifiers
- Preferred name
- Butanoic acid, 3-chloro-
- IUPAC
- 3-chlorobutanoic acid
- English name
- 3-Chlorobutyric acid
- Molecular formula
- C4H7ClO2
- Molecular weight
- 122.55
Names & synonyms
3-CHLOROBUTYRIC ACIDButanoic acid, 3-chloro-Butyric acid, 3-chloro-beta-Chlorobutyric acidEINECS 217-771-6NSC 404459BRN 1720571DTXSID908837834-02-00-00823 (Beilstein Handbook Reference)RefChem:571412DTXCID10892812217-771-6
Show more names
SKL2243-chloro-butyricaci3-chlorobutanoicacid3-chloro-butanoicaciCrotamiton Impurity 29
3-Chlorobutanoic acid1951-12-83-chloro-n-butyric acid3-CHLOROBUTYRICACIDMFCD00020496.beta.-Chlorobutyric acidNSC-404459625-68-3
Database identifiers
- CAS
1951-12-8- PubChem CID
- 16048
- DTXSID
DTXSID90883783- UNII
- L4Z4247DP7
- EC Number
- 217-771-6
- Nikkaji
- J1.790F
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 72.1
Physicochemical properties
- Boiling point
- 112 °C · 112 °C / 20mmHg
- Density
- 1 · 1,19 g/cm3
- refractive index
- 1.439 · 1.4390-1.4430
- Melting point
- 43 · 43-44.5 °C(Solv: ligroine (8032-32-4))
- form
- clear liquid
- pka
- 4.05 · 4.05(at RT℃)
- color
- Colorless to Almost colorless
- EWG's Food Scores
- 1 · 1
- EPA Substance Registry System
- 3 · Butanoic acid, 3-chloro- (1951-12-8)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 227 · H227-H290-H314
- Precautionary statements
- 210 · P210-P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P403+P235-P405-P406-P501
- Risk Statements
- 34 · 34
- Safety Statements
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 (95.2%): 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)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (95.2%)
Safety data
- tsca
- TSCA listed
- rtecs
- ES8137500
- ridadr
- 3265
- hs_code
- 2915907098
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 26-36/37/39
- hazard_class
- 8
- packing_group
- III
- Hazard statements
- H227-H290-H314
- Precautionary statements
- P210-P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P403+P235-P405-P406-P501
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 3-chloro-: INACTIVE
Suppliers
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Related reactions
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Compound notes
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