2-Ethylhexyl bromide (HCID 86804)

Names & identifiers

Preferred name: 2-Ethylhexyl bromide
IUPAC: 3-(bromomethyl)heptane
English name: 2-Ethylhexyl bromide
Molecular formula: C8H17Br
Molecular weight: 193.12

Names & synonyms

2-Ethylhexyl bromide3-(Bromomethyl)heptane18908-66-21-Bromo-2-ethylhexaneHeptane, 3-(bromomethyl)-2-EthylhexylbromideMFCD000002202-Ethyl-1-hexyl bromide1398065-97-8N280JW4C4W2-Ethyl-1-hexyl Bromide; 2-Ethylhexyl Bromide; 3-(Bromomethyl)heptane3-bromomethylheptane

Show more names

OCTYL BROMIDEBromoctaneBROMO ISOOCTANEISO-OCTYL BROMIDEEthylhexyl broMid1-BROMO ISO OCTANE

EINECS 242-659-92-Ethyl-bromohexane3-bromomethyl-heptane1-bromo-2 ethylhexane2-Ethylhexylhydrobromide3-(bromomethyl)-heptane1-bromo-2-ethyl hexane3-(bromo-methyl)-heptane

Database identifiers

CAS: 18908-66-2
PubChem CID: 86804
DTXSID: DTXSID80885074
UNII: N280JW4C4W
EC Number: 242-659-9
Nikkaji: J103.946F

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 52.5

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated

SpringerMaterials PropertiesDielectric constant

Density1.086 @25 °C

Physical DescriptionColorless liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point: -55 °C · -55°C (estimate)
Boiling point: 75 · 75-77 °C16 mm Hg(lit.)
Density: 1.086 g/mL · 1.086 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.4538(lit.)
Flash point: 157 °F · 157 °F
storage temp.: 2 · 2-8°C
solubility: Chloroform, Ethyl Acetate
form: Liquid
Specific Gravity: 1.12 · 1.12
color: Clear colorless to yellow
Water Solubility: insoluble
BRN: 1098313 · 1098313
Dielectric constant: 5 · 5.0(Ambient)
InChI: 1S/C8H17Br/c1-3-5-6-8(4-2)7-9/h8H,3-7H2,1-2H3
InChIKey: NZWIYPLSXWYKLH-UHFFFAOYSA-N
SMILES: CCCCC(CC)CBr
CAS DataBase Reference: 18908 · 18908-66-2(CAS DataBase Reference)
FDA UNII: 280 JW4C4W · N280JW4C4W
NIST Chemistry Reference: 3 · Heptane, 3-(bromomethyl)-(18908-66-2)
EPA Substance Registry System: 3 · Heptane, 3-(bromomethyl)- (18908-66-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36/37/39-37/39
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29033036 · 29033036
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 19% (37 of 195) of reports.

Warning

H302 (55.9%): 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 195 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Status: Active Update: 25-11-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/19046

3-(Bromomethyl)heptane: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryStabilized with 1% potassium carbonate; A skin and strong eye irritant; [Sigma-Aldrich MSDS] See 1-Bromohexane.

Hazard Classes and CategoriesAcute Tox. 4 (55.9%)

Safety & protection

Protective Action Criteria (PAC) · 3 items

12 [mg/m3]

130 [mg/m3]

790 [mg/m3]

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29033036
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39-37/39
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
REACH Registrations: Active
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationHeptane, 3-(bromomethyl)-: ACTIVE

Applications

UsesIntroduction of the 2-ethylhexyl group in organic synthesis; preparation of disinfectants, pharmaceuticals.

Uses2-Ethylhexyl bromide has been used in the synthesis of:methoxy-4-(2-ethylhexyloxy)benzenephotovoltaic conjugated polymer, having benzo[1,2-b:4,5-b′]difuran building block1-bromo-4-(2′-ethylhexyloxy)benzene3