Benzenemethanol, 4-nitro-, 1-acetate

HCID 12094
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Substructure searchFind similar structures

Basic information

CAS
619-90-9
Standard SMILES
CC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIKey
QNXQLPUEZYZYFC-UHFFFAOYSA-N
Molecular formula
C9H9NO4
Average molar mass
195.17 g/mol
Monoisotopic mass
195.05315777

Names & identifiers

Preferred name
Benzenemethanol, 4-nitro-, 1-acetate
IUPAC
(4-nitrophenyl)methyl acetate
English name
Acetic acid 4-nitrobenzyl ester
Molecular formula
C9H9NO4
Molecular weight
195.17

Names & synonyms

4-Nitrobenzyl acetate619-90-9p-NitrobenzylacetateBenzenemethanol, 4-nitro-, acetate (ester)CCRIS 79624-Nitro-benzenemethanol acetateEINECS 210-618-4NSC 403575AI3-08860Benzenemethanol, 4-nitro-, 1-acetateDTXSID6060711BENZYL ALCOHOL, p-NITRO-, ACETATE (ester)
Show more names
PARA-NITROBENZYLACETATEAcetic acid 4-nitrobenzyl4-Nitrobenzyl Acetate >Aceticacidnitrobenzylester4-Nitrobenzyl alcohol acetate4-Nitrobenzenemethanol acetate(4-nitrophenyl)methyl ethanoate
Benzenemethanol, 4-nitro-, acetateRefChem:117676DTXCID5043184QNXQLPUEZYZYFC-UHFFFAOYSA-NAcetic Acid 4-Nitrobenzyl Esterp-Nitrobenzyl acetate(4-nitrophenyl)methyl acetateAcetic acid, p-nitrobenzyl ester

Database identifiers

CAS
619-90-9
PubChem CID
12094
DTXSID
DTXSID6060711
ChEMBL
CHEMBL152956
EC Number
210-618-4
Nikkaji
J31.542G

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
72.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
3
Heavy atoms
14

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift
LogP1.73

Physicochemical properties

Melting point
78 °C · 78°C
Boiling point
331.83 °C · 331.83°C (rough estimate)
Density
1.3544 · 1.3544 (rough estimate)
refractive index
1.57 · 1.5700 (estimate)
form
powder to crystal
color
White to Orange to Green

Safety & regulation

Safety data

tsca
TSCA listed
rtecs
DP0660000
hs_code
2916399090
Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenemethanol, 4-nitro-, 1-acetate: INACTIVE

Upstream & downstream products

Upstream raw materials

Suppliers37 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

2 records
New reaction record

Compound notes

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