Basic information
- Standard SMILES
CCCCCBr- InChIKey
YZWKKMVJZFACSU-UHFFFAOYSA-N- Molecular formula
- C5H11Br
- Average molar mass
- 151.04 g/mol
- Monoisotopic mass
- 150.00441245
Overview
1-bromopentane has been reported in Fucus vesiculosus with data available.
Names & identifiers
- Preferred name
- 1-Bromopentane
- IUPAC
- 1-bromopentane
- English name
- 1-Bromopentane
- Molecular formula
- C5H11Br
- Molecular weight
- 151.04
Names & synonyms
1-BROMOPENTANE110-53-2n-Amyl bromidePentyl bromideAmyl bromiden-Pentyl bromide1-Pentyl bromidePentane, 1-bromo-DTXSID3049203Z2S4R599P0NSC-7895DTXCID8028474
Show more names
n-C5H11Br1-bromo-pentan1-Brompentan1-BrompentaneN myl bromide1-Pentylbromid
RefChem:751771-BPT CPD203-776-0Bromopentane1-Bromo-pentanePentane, bromo-29756-38-51-bromo pentane
Database identifiers
- CAS
110-53-2- PubChem CID
- 8057
- DTXSID
DTXSID3049203- ChEMBL
CHEMBL155850- UNII
- Z2S4R599P0
- EC Number
- 203-776-0
- Nikkaji
- J1.976C
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 19.9
Experimental & physicochemical properties
Chemical Classes
Other Classes -> Halogenated Aliphatics, Saturated
Flammable agents - 3rd degree
SpringerMaterials PropertiesBoiling point
LogP3.32
Vapor Pressure12.6 [mmHg]
Physical DescriptionLiquid; [Merck Index] Clear, light yellow liquid; [Aldrich MSDS]
Physicochemical properties
- Melting point
- 95 °C · −95 °C(lit.)
- Boiling point
- 130 °C · 130 °C(lit.)
- Density
- 1.218 g/mL · 1.218 g/mL at 25 °C(lit.)
- vapor density
- 1 · >1 (vs air)
- refractive index
- 20 · n20/D 1.444(lit.)
- Flash point
- 88 °F · 88 °F
- storage temp.
- Flammables area
- solubility
- 2 O: · H2O: insoluble
- form
- Liquid
- color
- Clear colorless to light yellow
- Water Solubility
- practically insoluble
- Thermal Conductivity
- 0.105 W/ · 0.105 W/(m·K) at 25 ℃
- Merck
- 14 · 14,602
- BRN
- 1730981 · 1730981
- Henry's Law Constant
- 5 · 5.0×10-4 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Dielectric constant
- 6.3 · 6.3(10℃)
- Stability
- Stable. Flammable. Incompatible with strong oxidizing agents, strong bases.
- InChI
- 1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3
- InChIKey
- YZWKKMVJZFACSU-UHFFFAOYSA-N
- SMILES
- CCCCCBr
- CAS DataBase Reference
- 110 · 110-53-2(CAS DataBase Reference)
- FDA UNII
- 2 S4R599P0 · Z2S4R599P0
- NIST Chemistry Reference
- 1 · Pentane, 1-bromo-(110-53-2)
- EPA Substance Registry System
- 1 · Pentane, 1-bromo- (110-53-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H226
- 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, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,F,N,Xn
- Risk Statements
- 10 · 10-36/37/38-51/53-22
- Safety Statements
- 26 · 26-36-61-37/39-29-16
- RIDADR
- 1993 · UN 1993 3/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 9770000 · RZ9770000
- Hazard Note
- Irritant/Flammable
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- III
- HS Code
- 29033036 · 29033036
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 2 Flam · Aquatic Chronic 2Flam. Liq. 3Skin Irrit. 2
- Toxicity
- 50 ipr-mus: · LD50 ipr-mus: 1250 mg/kg GTPZAB 20(12),52,76
- 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
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 68 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Pentane, 1-bromo-
Status: Active Update: 30-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/10195
1-Bromopentane: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Hazards SummaryCauses other liver changes and effects on transaminases in oral toxic-dose studies of mice; [RTECS] A skin, respiratory tract, and strong eye irritant; [Aldrich MSDS] See 1-Bromopropane and 2-Bromopentane.
Hazard Classes and Categories
Flam. Liq. 3 (100%)
Flammable agents - 3rd degree
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) = 47,600 mg/m3/2hr
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- RZ9770000
- ridadr
- UN 1993 3/PG 3
- hs_code
- 29033036
- Toxicity
- LD50 ipr-mus: 1250 mg/kg GTPZAB 20(12),52,76
- risk_code
- 10-36/37/38-51/53-22
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- Xi,F,N,Xn
- hazard_note
- Irritant/Flammable
- safety_code
- 26-36-61-37/39-29-16
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- III
- Hazard statements
- H315-H319-H226
- 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
- Aquatic Chronic 2Flam. Liq. 3Skin Irrit. 2
- 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 InformationPentane, 1-bromo-: ACTIVE
Applications
Uses1-Bromopentane is used in a multitude of organic synthesis. It is used in iron-catalyzed alkylations of aromatic Grignard reagents via cross coupling.
Uses1-Bromopentane is a chemical reagent used in a multitude of organic syntheses. It is used iron-catalyzed alkylations of aromatic Grignard reagents via cross coupling. It is used in the synthesis of α, γ-diketo acids as reversible inhibitors of Hepatitis C virus NS5b RNA polymerase.
General Description1-Bromopentane undergoes phase transfer catalysed alkylation reaction with 2′-hydroxy acetophenone using tetrabutyl ammonium bromide as catalyst.
Upstream & downstream products
Upstream raw materials
Downstream products
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