CAS 34626-51-2 1-Pentanol, 5-bromo- (HCID 118709)

Substructure search Find similar structures

Basic information

CAS: 34626-51-2
Standard SMILES: OCCCCCBr
InChIKey: WJVQJXVMLRGNGA-UHFFFAOYSA-N
Molecular formula: C5H11BrO
Average molar mass: 167.04 g/mol
Monoisotopic mass: 165.99932707

Names & identifiers

Preferred name: 1-Pentanol, 5-bromo-
IUPAC: 5-bromopentan-1-ol
English name: 5-Bromopentan-1-ol
Molecular formula: C5H11BrO
Molecular weight: 167.04

Names & synonyms

34626-51-25-bromo-1-pentanol1-Pentanol, 5-bromo-DTXSID3067861RefChem:435383DTXCID0038883628-068-25-bromopentan-1-ol5-bromopentanol1-bromo-5-hydroxypentaneMFCD000611015-bromo-pentanol

Show more names

AURORA KA-30615-bromo-1-pentano5-Bromopentan-1-ol,80%5-Bromopentan-1-ol,90%5-Bromo-1-pentanol >5-BROMO-1-PENTANOL 90+%

5-bromo-l-pentanol5-bromo-pentan-1-olXB8SGW68SQSCHEMBL179880SCHEMBL179881orb3176501SCHEMBL28079321AKOS009158914

Database identifiers

CAS: 34626-51-2
PubChem CID: 118709
DTXSID: DTXSID3067861
UNII: XB8SGW68SQ
EC Number: 628-068-2
Nikkaji: J25.069D

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 7
Formal charge: 0
Complexity: 31.3

Physicochemical properties

Boiling point: 117 °C · 117 °C / 20mmHg
Density: 1 · 1,38 g/cm3
refractive index: 20 · n20/D 1.482
Flash point: 40 · 40 - 50°C
storage temp.: 2 · 2-8°C
pka: 15.11 · 15.11±0.10(Predicted)
form: clear liquid
color: Light red to Yellow to Red
InChI: InChI=1S/C5H11BrO/c6-4-2-1-3-5-7/h7H,1-5H2
InChIKey: WJVQJXVMLRGNGA-UHFFFAOYSA-N
SMILES: C(O)CCCCBr
CAS DataBase Reference: 34626 · 34626-51-2(CAS DataBase Reference)
EPA Substance Registry System: 1 · 1-Pentanol, 5-bromo- (34626-51-2)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS05,GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (97.6%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (97.6%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: UN 1993 3/PG 3
hs_code: 29055900
risk_code: 36/37/38-22-10
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS07
hazard_code: Xn
safety_code: 26-36/37/39
hazard_class: 3
Storage Class: 3 - Flammable liquids
packing_group: Ⅲ
target organs: Respiratory system
Hazard statements: H226-H302-H315-H318-H335
Limited Quantities: 5.0 L (1.3 gallons) (liquid)

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1-Pentanol, 5-bromo-: ACTIVE

Applications

Uses5-Bromopentanol is an organic building block that has been used as a reactant in the synthesis of 3-hydroxypyridine-2-thione to be used as a zinc binding group for histone deacetylase(HDAC) inhibition.