Basic information
- CAS
563-52-0- Standard SMILES
C=CC(C)Cl- InChIKey
VZGLVCFVUREVDP-UHFFFAOYSA-N- Molecular formula
- C4H7Cl
- Average molar mass
- 90.55 g/mol
- Monoisotopic mass
- 90.0236279
Overview
structure in first source
Names & identifiers
- Preferred name
- 3-Chloro-1-butene
- IUPAC
- 3-chlorobut-1-ene
- English name
- 3-Chloro-1-butene
- Molecular formula
- C4H7Cl
- Molecular weight
- 90.55
Names & synonyms
3-CHLORO-1-BUTENE563-52-01-Butene, 3-chloro-alpha-Methallyl chloridealpha-Methylallyl chloridegamma-Chloro-alpha-butylene58S8R4439ONSC-60192DTXSID50870614RefChem:93364DTXCID50818319209-252-8
Show more names
oro-1-butene3-Chlor-1-buten3-chloro-1-buten1-butene,3-chloro-g-Chloro-a-butylenea-Methallyl chloride3-Chloro-1-butene,98%
3-Chlorobut-1-ene1-Methylallyl chloride.alpha.-Methallyl chlorideEINECS 209-252-8.alpha.-Methylallyl chlorideNSC 601922-Chloro-3-buteneUNII-58S8R4439O
Database identifiers
- CAS
563-52-0- PubChem CID
- 11242
- DTXSID
DTXSID50870614- UNII
- 58S8R4439O
- EC Number
- 209-252-8
- Nikkaji
- J70.084C
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 1
- Heavy atoms
- 5
- Formal charge
- 0
- Complexity
- 32.6
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Halogenated Aliphatics, Unsaturated
Vapor Pressure153.0 [mmHg]
Physical DescriptionDL-, D(-)-, and L(+)-forms are liquids; [Merck Index] Clear colorless liquid; [Sigma-Aldrich MSDS] Pungent odor; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- -50 °C · -50 °C
- Boiling point
- 62 · 62-65 °C (lit.)
- Density
- 0.9 g/mL · 0.9 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.419(lit.)
- Flash point
- 4 °F · −4 °F
- storage temp.
- 0 · 0-6°C
- solubility
- sol all organic solvents
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- immiscible
- Merck
- 2131 · 2131
- BRN
- 1679232 · 1679232
- Henry's Law Constant
- 5.6 · 5.6×10-4 mol/(m3Pa) at 25℃, Ebert et al. (2023)
- InChI
- 1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3
- InChIKey
- VZGLVCFVUREVDP-UHFFFAOYSA-N
- SMILES
- CC(Cl)C=C
- CAS DataBase Reference
- 563 · 563-52-0(CAS DataBase Reference)
- FDA UNII
- 58 S8R4439O · 58S8R4439O
- NIST Chemistry Reference
- 1 · 1-Butene, 3-chloro-(563-52-0)
- EPA Substance Registry System
- 1 · 1-Butene, 3-chloro- (563-52-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H225
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
- PPE
- Eyeshields, Faceshields, Gloves
- Hazard Codes
- F,Xi,Xn
- Risk Statements
- 11 · 11-43-36/37/38-22
- Safety Statements
- 16 · 16-36/37-37/39-26
- RIDADR
- 1993 · UN 1993 3/PG 2
- WGK Germany
- 2 · 2
- RTECS
- 4261000 · EM4261000
- F
- 8 · 8-19
- TSCA
- TSCA listed
- HazardClass
- 3.1 · 3.1
- PackingGroup
- II
- HS Code
- 29032990 · 29032990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Skin · Flam. Liq. 2Skin Sens. 1
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225 (54.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P333+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 82 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information3-Chloro-1-butene: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Stabilized with 3% or less sodium carbonate (CAS# 497-19-8); A moderate eye irritant; May cause skin sensitization; [Sigma-Aldrich MSDS] An eye irritant and lachrymator; Toxic by ingestion; Oral LD50 (rat) = 355-405 mg/kg; [Alfa Aesar MSDS] See 3-Chloro-2-methyl-1-propene. Search for (563-52-0[EC/RN Number]) AND (allergic OR sensitizer OR sensitization OR dermatitis): no results; [PubMed]
Hazard Classes and CategoriesFlam. Liq. 2 (54.9%)
Toxicology
Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.
Safety data
- F
- 8-19
- PPE
- Eyeshields, Faceshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EM4261000
- ridadr
- UN 1993 3/PG 2
- hs_code
- 29032990
- risk_code
- 11-43-36/37/38-22
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xi,Xn
- safety_code
- 16-36/37-37/39-26
- hazard_class
- 3.1
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H315-H319-H225
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Flam. Liq. 2Skin Sens. 1
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Chemistry & industry
Uses & manufacturing
General Manufacturing Information1-Butene, 3-chloro-: ACTIVE
Applications
Uses3-Chloro-1-butene is used as a alkylating agent and organometallic precursor useful for introduction of 2-buten-1-yl (crotyl) and 1-buten-3- yl moieties).
Preparation methods
Preparation3-Chloro-1-butene is prepared from 1-buten-3-ol using PCl3/py, SOCl2/HMPA, Ph3P/CCl4, Ph3P/CCl3COCCl, Me2CC(Cl)NMe or PO(OPh)2Cl/LiCl; from 2-buten-1-ol using SOCl2/FeCl3.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers65 total
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Related reactions
18 records
Compound notes
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