1-Butanol, 4-chloro-, 1-acetate
Basic information
- CAS
6962-92-1- Standard SMILES
CC(=O)OCCCCCl- InChIKey
PYLDCZJUHYVOAF-UHFFFAOYSA-N- Molecular formula
- C6H11ClO2
- Average molar mass
- 150.6 g/mol
- Monoisotopic mass
- 150.0447573
Names & identifiers
- Preferred name
- 1-Butanol, 4-chloro-, 1-acetate
- IUPAC
- 4-chlorobutyl acetate
- English name
- 4-Chlorobutyl acetate
- Molecular formula
- C6H11ClO2
- Molecular weight
- 150.6
Names & synonyms
4-Chlorobutyl acetate1-Butanol, 4-chloro-, 1-acetateEINECS 230-158-8BRN 1749681AI3-16503PYLDCZJUHYVOAF-UHFFFAOYSA-DTXSID208843444-02-00-00147 (Beilstein Handbook Reference)RefChem:75224DTXCID501023791230-158-8InChI=1/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
Show more names
orobutyL4-Chlorobutyl acetatIndocyanine Green 174-Chlorbut-1-ylacetat4-Acetoxybutyl chloride4-chloro-1-butanoacetatedelta-chlorobutylacetate
PYLDCZJUHYVOAF-UHFFFAOYSA-N6962-92-11-Acetoxy-4-chlorobutane4-chlorobutylacetate4-Chloro-n-butyl acetate1-Chloro-4-acetoxybutane4-Chloro-1-butanol acetate1-BUTANOL, 4-CHLORO-, ACETATE
Database identifiers
- CAS
6962-92-1- PubChem CID
- 23399
- DTXSID
DTXSID20884344- UNII
- JR69SMM7FB
- EC Number
- 230-158-8
- Nikkaji
- J35.904A
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 83.1
Experimental & physicochemical properties
SpringerMaterials PropertiesOptical coefficient
Physicochemical properties
- Boiling point
- 92 °C/22 · 92 °C/22 mmHg (lit.)
- Density
- 1.072 g/mL · 1.072 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.434(lit.)
- Flash point
- 148 °F · 148 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Oil
- color
- Clear Colourless
- Specific Gravity
- 1.08 · 1.08
- Water Solubility
- inmisceable
- BRN
- 1749681 · 1749681
- InChI
- InChI=1S/C6H11ClO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3
- InChIKey
- PYLDCZJUHYVOAF-UHFFFAOYSA-N
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)
Aggregated GHS information provided per 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: 4-chlorobutyl acetate (EC: 230-158-8)
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- EL1328000
- ridadr
- 3272
- hs_code
- 2915390090
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-37/39
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Butanol, 4-chloro-, 1-acetate: ACTIVE
Applications
Uses4-Chlorobutyl Acetate is a reagent used in the synthesis of novel cyclic ADP ribose derivatives. Also used in the synthesis of a transient receptor potential melastatin 2 antagonist involved in insulin secretion.
Upstream & downstream products
Downstream products
Related reactions
18 records
Compound notes
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