CAS 96-21-9 1,3-Dibromo-2-propanol (HCID 7287)

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Basic information

CAS: 96-21-9
Standard SMILES: OC(CBr)CBr
InChIKey: KIHQZLPHVZKELA-UHFFFAOYSA-N
Molecular formula: C3H6Br2O
Average molar mass: 217.89 g/mol
Monoisotopic mass: 215.87853901

Overview

structure given in first source

Names & identifiers

Preferred name: 1,3-Dibromo-2-propanol
IUPAC: 1,3-dibromopropan-2-ol
English name: 1,3-Dibromo-2-propanol
Molecular formula: C3H6Br2O
Molecular weight: 217.89

Names & synonyms

1,3-Dibromo-2-propanol1,3-Dibromopropan-2-ol96-21-92-Propanol, 1,3-dibromo-1,3-Dibromohydrin2-Hydroxy-1,3-dibromopropanealpha-DibromohydrinGlycerol 1,3-dibromohydrin1,3-DIBROMO-2-HYDROXYPROPANEGlycerol alpha,gamma-dibromohydrin4L2X3X1FPTNSC-636

Show more names

1,3-DibroMo-2-propanol (stabilized with Copper chip)-Dibromohydrin1,3-Dibromopropanol1,3-dibromo-2-propano1,3-Dibromopropylalcohol

DTXSID8059130RefChem:72594DTXCID90489801,3-DBP202-489-8.alpha.-DibromohydrinNSC 636MFCD00000216

Database identifiers

CAS: 96-21-9
PubChem CID: 7287
DTXSID: DTXSID8059130
UNII: 4L2X3X1FPT
EC Number: 202-489-8
Nikkaji: J3.963B

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 6
Formal charge: 0
Complexity: 28

Experimental & physicochemical properties

SpringerMaterials PropertiesOptical coefficient

Physicochemical properties

Melting point: 103 · 103-106 °C
Boiling point: 82 · 82-83 °C/7 mmHg (lit.)
Density: 2.136 g/mL · 2.136 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.552(lit.)
Flash point: 116 °F · 116 °F
storage temp.: 2 · Keep in dark place,Inert atmosphere,2-8°C
pka: 12.46 · 12.46±0.20(Predicted)
form: Liquid
color: Clear colorless to light yellow or light brown
Water Solubility: soluble
InChIKey: KIHQZLPHVZKELA-UHFFFAOYSA-N
CAS DataBase Reference: 96 · 96-21-9(CAS DataBase Reference)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P203, P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P318, 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 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

wgk: 3
tsca: TSCA listed
rtecs: UB0200000
ridadr: UN 1987 3/PG 3
hs_code: 29055900
risk_code: 10-36/37/38-40-68-24/25-25
Signal word: Danger
Symbol(GHS): GHS02,GHS06,GHS08
hazard_code: Xn,T
hazard_note: Harmful
safety_code: 16-26-36/37/39-45
hazard_class: 3.2
packing_group: II
Hazard statements: H226-H301-H315-H319-H335-H351
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Chemistry & industry

Uses & manufacturing

General Manufacturing Information2-Propanol, 1,3-dibromo-: ACTIVE

Applications · 2 items

Uses1,3-Dibromo-2-propanol may be used in the following studies:To prepare the thioether ligand, used in the synthesis of palladium-phosphorus/sulfur nanoparticles.Preparation of 2-(alkoxy)propenyl bromide.Synthesis of 1,3-propanediamine derivatives connected to carbohydrates (sugar-pendant diamines).Chemical crosslinking of nine single substitution cysteine mutants of staphylococcal nuclease.Preparation of 1,3-dinitrooxy-2-propanol, via reaction with AgNO3 in MeCN at 80°C.

General Description1,3-Dibromo-2-propanol is a dihalogenated alcohol. It is reported as bifunctional crosslinking reagent.