6-Bromo-1-hexanol (HCID 77970)

Names & identifiers

Preferred name: 6-Bromo-1-hexanol
IUPAC: 6-bromohexan-1-ol
English name: 6-Bromo-1-hexanol
Molecular formula: C6H13BrO
Molecular weight: 181.07

Names & synonyms

6-Bromo-1-hexanol4286-55-96-BROMOHEXAN-1-OL6-Bromohexanol1-Hexanol, 6-bromo-6-hydroxyhexyl bromide3U3A1ZLY0TUNII-3U3A1ZLY0TDTXSID2063397FCMCSZXRVWDVAW-UHFFFAOYSA-6bromohexanol1Hexanol, 6bromo

Show more names

AURORA KA-31386-bromo-1-hexano6-BROMO-N-HEXANOL1-bromo-6-hexanol6-Bromine-1-hexolBROMO(6-)-1-HEXANOL

1Bromo6hydroxyhexaneRefChem:104269DTXCID5040174610-072-0FCMCSZXRVWDVAW-UHFFFAOYSA-NInChI=1/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2Hexamethylene bromohydrin6-bromo-hexan-1-ol

Database identifiers

CAS: 4286-55-9
PubChem CID: 77970
DTXSID: DTXSID2063397
ChEMBL: CHEMBL1231334
UNII: 3U3A1ZLY0T
EC Number: 610-072-0
Nikkaji: J421.718G

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 5
Heavy atoms: 8
Formal charge: 0
Complexity: 39.5

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Alcohols

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionClear colorless to slightly yellow liquid; [Acros Organics MSDS]

Physicochemical properties

Boiling point: 105 · 105-106 °C5 mm Hg(lit.)
Density: 1.384 g/mL · 1.384 g/mL at 25 °C(lit.)
vapor pressure: 0.25 Pa · 0.25Pa at 20℃
refractive index: 20 · n20/D 1.482(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Soluble in chloroform and methanol.
pka: 15.16 · 15.16±0.10(Predicted)
form: Oil
color: Clear Colorless
BRN: 1732415 · 1732415
Stability: Stable. Incompatible with strong oxidizing agents, acid chlorides, acid anhydrides.
InChI: 1S/C6H13BrO/c7-5-3-1-2-4-6-8/h8H,1-6H2
InChIKey: FCMCSZXRVWDVAW-UHFFFAOYSA-N
SMILES: BrCCCCCCO
LogP: 2.16 at · 2.16 at 25℃
CAS DataBase Reference: 4286 · 4286-55-9(CAS DataBase Reference)
FDA UNII: 3 U3A1ZLY0T · 3U3A1ZLY0T
EPA Substance Registry System: 1 · 1-Hexanol, 6-bromo- (4286-55-9)
UNSPSC Code: 12352200 · 12352200
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
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29055900 · 29055900
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 · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 02-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17372

Hazards SummaryAn irritant; [Acros Organics MSDS] See 3-Chloro-1-propanol.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
hs_code: 29055900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
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 Information1-Hexanol, 6-bromo-: ACTIVE

Applications · 2 items

UsesA product for proteomics research. Also used as a reagent in the preparation of nitric oxide-donating analogues of Sulindac (S699215), a non-steroidal anti-inflammatory drug that has the ability to prevent colon cancer.

Uses6-Bromo-1-hexanol is a useful synthetic intermediate. 6-Bromo-1-hexanol is used as a reagent in the preparation of nitric oxide-donating analogues of Sulindac (S699215), a non-steroidal anti-inflammatory drug that has the ability to prevent colon cancer.