3-Bromobenzanthrone

HCID 6696
NotesReactions
Substructure searchFind similar structures

Basic information

CAS
81-96-9
Standard SMILES
O=C1c2ccccc2-c2ccc(Br)c3cccc1c23
InChIKey
WVECFEIAZAKUNF-UHFFFAOYSA-N
Molecular formula
C17H9BrO
Average molar mass
309.16 g/mol
Monoisotopic mass
307.98367701

Overview

structure in first source

Names & identifiers

Preferred name
3-Bromobenzanthrone
IUPAC
3-bromobenzo[b]phenalen-7-one
English name
3-Bromobenzanthrone
Molecular formula
C17H9BrO
Molecular weight
309.16

Names & synonyms

3-Bromobenzanthrone81-96-93-Bromo-7H-benz(de)anthracen-7-one7H-Benz[de]anthracen-7-one, 3-bromo-7H-BENZ(de)ANTHRACEN-7-ONE, 3-BROMO-3DH9916FNO3-Bromobenz(de)anthracen-7-oneNSC-13976DTXSID90588603-Bromo-7H-benz[de]anthracen-7-oneRefChem:93236DTXCID1048207
Show more names
3-Brmobenzanthrone3-BromopyranthreneBROMOBENZANTHRONE(3-)3-BROMOBENZANTHRONE 90%3-Bromobenz[de]anthrone3-bromobenz(d,e)anthrone
201-390-73-Bromo-7H-benz[de]anthracene-7-one3-Bromo-7H-benzo[de]anthracen-7-one3-Brombenzanthrone3-bromobenzo[b]phenalen-7-oneBenzanthrone, 3-bromo-7-Bromomesobenzanthrone7H-Benz[de]anthracen-7-one,3-bromo-

Database identifiers

CAS
81-96-9
PubChem CID
6696
DTXSID
DTXSID9058860
UNII
3DH9916FNO
EC Number
201-390-7
Nikkaji
J54.494I

Properties

Computed structural properties

XLogP
5
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
0
Heavy atoms
19

Experimental & physicochemical properties

SpringerMaterials PropertiesFusion temperature

Physicochemical properties

Melting point
164 · 164-166°C
Boiling point
483 · 483.0±14.0 °C(Predicted)
Density
1.4294 · 1.4294 (rough estimate)
refractive index
1.513 · 1.5130 (estimate)
BRN
1975512 · 1975512
InChI
InChI=1S/C17H9BrO/c18-15-9-8-11-10-4-1-2-5-12(10)17(19)14-7-3-6-13(15)16(11)14/h1-9H

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P316, P321, P330, P333+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2051 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca
TSCA listed
rtecs
CX5077000
risk_code
22
Signal word
Warning
Symbol(GHS)
GHS06
safety_code
22-36/37

Chemistry & industry

Uses & manufacturing

General Manufacturing Information7H-Benz[de]anthracen-7-one, 3-bromo-: ACTIVE

Applications

Uses3-Bromo-7H-benz[de]anthracen-7-one is used as a starting material in the preparation of terrylenimide near-IR fluorescent dyes.

Upstream & downstream products

Suppliers65 total

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
河南赢创生物科技有限公司16650615803 · [email protected]

Related reactions

1 records
New reaction record

Compound notes

Loading…