2-Bromo-1-indanol

HCID 95444

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Basic information

CAS: 5400-80-6
Standard SMILES: OC1c2ccccc2CC1Br
InChIKey: RTESDSDXFLYAKZ-UHFFFAOYSA-N
Molecular formula: C9H9BrO
Average molar mass: 213.07 g/mol
Monoisotopic mass: 211.98368

Names & identifiers

Preferred name: 2-Bromo-1-indanol
IUPAC: 2-bromo-2,3-dihydro-1H-inden-1-ol
English name: 2-Bromo-1-indanol
Molecular formula: C9H9BrO
Molecular weight: 213.07

Names & synonyms

2-Bromo-1-indanol5400-80-62-Bromoindan-1-olNSC-103894E68V72BZADTXSID701316516RefChem:1062430DTXCID40893690226-442-62-bromo-2,3-dihydro-1H-inden-1-ol1-Hydroxy-2-bromoindan2-Bromo-1-hydroxyindane

Show more names

2-Bromo-1-indano2-Bromo-1-indanoleIndenebromohydrine2- bromo -1- indenol2-Bromo-1-indanol,99%2-Bromo-1-indanol >2-BROM-1-HYDROXYINDANE

Indene bromohydrinMFCD00003798trans-2-Bromo-1-indanol1H-Inden-1-ol, 2-bromo-2,3-dihydro-1-Indanol, 2-bromo-2-Bromo-1-hydroxyhydrindeneNSC10389EINECS 226-442-6

Database identifiers

CAS: 5400-80-6
PubChem CID: 95444
DTXSID: DTXSID701316516
UNII: 4E68V72BZA
EC Number: 226-442-6
Nikkaji: J208.139C

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 148

Physicochemical properties

Melting point: 129 · 129-132 °C(lit.)
Boiling point: 247.5 °C · 247.5°C (rough estimate)
Density: 1.3841 · 1.3841 (rough estimate)
refractive index: 1.572 · 1.5720 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
pka: 13.19 · 13.19±0.40(Predicted)
color: White to Light yellow to Light orange
BRN: 2046877 · 2046877
InChI: InChI=1S/C9H9BrO/c10-8-5-6-3-1-2-4-7(6)9(8)11/h1-4,8-9,11H,5H2
InChIKey: RTESDSDXFLYAKZ-UHFFFAOYSA-N
SMILES: C1(O)C2=C(C=CC=C2)CC1Br
CAS DataBase Reference: 5400 · 5400-80-6(CAS DataBase Reference)
FDA UNII: 4 E68V72BZA · 4E68V72BZA
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29062900 · 29062900

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (83.3%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (83.3%)

Safety data

wgk: 3
hs_code: 29062900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Hazard statements: H315-H319-H335
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a