Methyl 2-nitrobenzoate

HCID 69072CAS 606-27-9
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)c1ccccc1[N+](=O)[O-]
InChIKey
AOXPHVNMBPFOFS-UHFFFAOYSA-N
Molecular formula
C8H7NO4
Average molar mass
181.15 g/mol
Monoisotopic mass
181.0375077

Names & identifiers

Preferred name
Methyl 2-nitrobenzoate
IUPAC
methyl 2-nitrobenzoate
English name
Methyl 2-nitrobenzoate
Molecular formula
C8H7NO4
Molecular weight
181.15

Names & synonyms

Methyl 2-nitrobenzoateBenzoic acid, 2-nitro-, methyl ester2-Nitrobenzoic Acid Methyl EsterMethyl o-nitro benzoateNSC-4136EG4HK2H9C3O-NITROBENZOIC ACID METHYL ESTERDTXSID7060548NSC 4136EINECS 210-111-8Methyl ortho-nitrobenzoateAI3-02416
Show more names
RARECHEM AL BF 0186Methyl2-Nitrobenzoate>Methyl 2-nitrobenzoate 98%Methyl 2-nitrobenzoate,99%Methyl2-nitrobenzoate,98+%2-nitro-benzoicacimethylester
RefChem:157369DTXCID9042839210-111-8AOXPHVNMBPFOFS-UHFFFAOYSA-NInChI=1/C8H7NO4/c1-13-8(10)6-4-2-3-5-7(6)9(11)12/h2-5H,1H606-27-9Methyl o-nitrobenzoateMFCD00007136

Database identifiers

CAS
606-27-9
PubChem CID
69072
DTXSID
DTXSID7060548
UNII
EG4HK2H9C3
EC Number
210-111-8
Nikkaji
J95.045I

Properties

Computed structural properties

XLogP
1.7
Topological polar surface area
72.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
4
Rotatable bonds
2
Heavy atoms
13

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.66

Physicochemical properties

Melting point
-13 °C · -13 °C (lit.)
Boiling point
104 · 104-106 °C/0.1 mmHg (lit.)
Density
1.28 g/mL · 1.28 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.534(lit.)
Flash point
230 °F · >230 °F
storage temp.
Store at room temperature

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (25 of 25) of all reports.

Not Classified

Aggregated GHS information provided per 25 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: Benzoic acid, 2-nitro-, methyl ester
Hazard Classes and CategoriesNot Classified

Safety data

wgk
3
tsca
TSCA listed
hs_code
29163990
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 2-nitro-, methyl ester: ACTIVE

Applications

UsesMethyl 2-nitrobenzoate may be used in chemical synthesis studies.

Upstream & downstream products

Suppliers50 total

上海康恩博医药科技有限公司17510465506 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]

Related reactions

15 records
New reaction record

Linked notes

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