3-Acetylbenzothiophene

HCID 14316
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Basic information

CAS
1128-05-8
Standard SMILES
CC(=O)c1csc2ccccc12
InChIKey
ZTTZKDDWXHQKSY-UHFFFAOYSA-N
Molecular formula
C10H8OS
Average molar mass
176.24 g/mol
Monoisotopic mass
176.02958605

Names & identifiers

Preferred name
3-Acetylbenzothiophene
IUPAC
1-(1-benzothiophen-3-yl)ethanone
English name
3-Acetyl benz[b]thiophene
Molecular formula
C10H8OS
Molecular weight
176.23

Names & synonyms

3-Acetylbenzothiophene1-(1-Benzothiophen-3-Yl)Ethan-1-OneDTXSID2074457RefChem:496597DTXCID3033303846-931-33-Acetylthianaphthene1128-05-826168-40-13-Acetylbenzo[b]thiophene1-(benzo[b]thiophen-3-yl)ethanone3-Acetylthionaphthene
Show more names
3-ACETYLTHIANAPHTHENE, 983-Acetyl-1-benzothiophene3-Acetylbenzo[b]thiophene-98%Ethanone, 1-benzo[b]thien-3-yl-1-BENZO[B]THIOPHEN-3-YL-ETHANONE1-(Benzo[b]thiophene-3-yl)ethanone
3-Acetyl benz[b]thiopheneKETONE, METHYL 3-THIANAPHTHENYL3-Acetylbenzo(b)thiophene1-(Benzo[b]thiophen-3-yl)ethan-1-oneMFCD000516383-(2-Oxiranyl)benzo[b]thiophene1-(1-benzothiophen-3-yl)ethanoneEthanone, 1-benzo(b)thien-3-yl-

Database identifiers

CAS
1128-05-8
PubChem CID
14316
DTXSID
DTXSID2074457
ChEMBL
CHEMBL564835
UNII
YQ9UT5BNM9
EC Number
846-931-3
Nikkaji
J41.572C

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
45.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
1
Heavy atoms
12

Physicochemical properties

Melting point
61 · 61-65°C
Boiling point
165 · 165-170°C (13 mmHg)
Density
1.1917 · 1.1917 (rough estimate)
refractive index
1.55 · 1.5500 (estimate)
Flash point
165 · 165-170°C/10mm
BRN
122587 · 122587

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 (100%): 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 2 reports by companies from 2 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. 2A (100%)；STOT SE 3 (100%)

Safety data

rtecs
OB6125000
hs_code
2934999090
Toxicity
mouse,LDLo,parenteral,400mg/kg (400mg/kg),"Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 7, Pg. 690, 1955.
Signal word
Warning
Symbol(GHS)
GHS07
safety_code
24/25

Chemistry & industry

Upstream & downstream products

Suppliers42 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
郑州德元凯化工有限公司17837139533 · [email protected]

Related reactions

9 records
New reaction record

Compound notes

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