Basic information
- Standard SMILES
ClCCCCBr- InChIKey
NIDSRGCVYOEDFW-UHFFFAOYSA-N- Molecular formula
- C4H8BrCl
- Average molar mass
- 171.46 g/mol
- Monoisotopic mass
- 169.94979
Names & identifiers
- Preferred name
- 1-Bromo-4-chlorobutane
- IUPAC
- 1-bromo-4-chlorobutane
- English name
- 1-Bromo-4-chlorobutane
- Molecular formula
- C4H8BrCl
- Molecular weight
- 171.46
Names & synonyms
1-Bromo-4-chlorobutaneButane, 1-bromo-4-chloro-DTXSID10493503WY7Z6MQN8NSC-60193DTXCID4029309TETRAMETHYLENECHLOROBROMIDERefChem:75124230-089-3InChI=1/C4H8BrCl/c5-3-1-2-4-6/h1-4HNIDSRGCVYOEDFW-UHFFFAOYSA-N6940-78-9
Show more names
4-BROMOBUTYL CHLORIDENAPRO-0081-Bromo-4-chL1-Brom-4-chlorbutan1-Bromo-4-chloroutane4-CHLORO-1-BROMOBUTANE1-bromo-4-chloro-butan
Tetramethylene chlorobromide4-Bromo-1-chlorobutaneC4H8BrCl1-Chloro-4-bromobutane4-Chlorobutyl Bromide1-Bromo-4-chloro-butane1-bromo-4-chloro butaneMFCD00001010
Database identifiers
- CAS
6940-78-9- PubChem CID
- 81364
- DTXSID
DTXSID1049350- ChEMBL
CHEMBL350215- UNII
- 3WY7Z6MQN8
- EC Number
- 230-089-3
- Nikkaji
- J29.159E
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 23
Experimental & physicochemical properties
Kovats Retention Index986.3；991.9
Physicochemical properties
- Melting point
- 96 · 96-97 °C(Solv: hexane (110-54-3); ethyl acetate (141-78-6))
- Boiling point
- 80 · 80-82 °C/30 mmHg (lit.)
- Density
- 1.488 g/mL · 1.488 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.4875(lit.)
- Flash point
- 140 °F · 140 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- soluble in Chloroform
- form
- Liquid
- color
- Clear
- Water Solubility
- SLIGHTLY SOLUBLE
- BRN
- 1098275 · 1098275
- InChI
- 1S/C4H8BrCl/c5-3-1-2-4-6/h1-4H2
- InChIKey
- NIDSRGCVYOEDFW-UHFFFAOYSA-N
- SMILES
- ClCCCCBr
- CAS DataBase Reference
- 6940 · 6940-78-9(CAS DataBase Reference)
- FDA UNII
- 3 WY7Z6MQN8 · 3WY7Z6MQN8
- NIST Chemistry Reference
- 1 · Butane, 1-bromo-4-chloro-(6940-78-9)
- EPA Substance Registry System
- 1 · Butane, 1-bromo-4-chloro- (6940-78-9)
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 226 · H226-H302
- Precautionary statements
- 210 · P210-P233-P240-P241-P242-P301+P312
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 23 · 23-24/25-37/39-26
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29034980 · 29034980
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 OralFlam · Acute Tox. 4 OralFlam. Liq. 3
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.7% (1 of 60) of reports.
Warning
H226 (88.3%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (10%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (21.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (21.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (20%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 60 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 60 reports by companies.；There are 11 notifications provided by 59 of 60 reports by companies with hazard statement code(s).；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
Regulatory Information
Status: Active Update: 03-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22305
1-Bromo-4-chlorobutane: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesFlam. Liq. 3 (88.3%)；Acute Tox. 4 (10%)；Skin Irrit. 2 (21.7%)；Eye Irrit. 2A (21.7%)；STOT SE 3 (20%)
Regulatory information
Regulatory Information
Status: Active Update: 03-09-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22305
1-Bromo-4-chlorobutane: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29034980
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi
- safety_code
- 23-24/25-37/39-26
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H226-H302
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 3
- Precautionary statements
- P210-P233-P240-P241-P242-P301+P312
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButane, 1-bromo-4-chloro-: ACTIVE
Applications
Uses1-Bromo-4-chlorobutane is used as a reagent in the synthesis of a novel spirohydantoin derivative as a potent multireceptor-active antipsychotic and antidepressant agent.
Upstream & downstream products
Upstream raw materials
Downstream products
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