Basic information
- CAS
99-77-4- Standard SMILES
CCOC(=O)c1ccc([N+](=O)[O-])cc1- InChIKey
PHWSCBWNPZDYRI-UHFFFAOYSA-N- Molecular formula
- C9H9NO4
- Average molar mass
- 195.17 g/mol
- Monoisotopic mass
- 195.05315777
Names & identifiers
- Preferred name
- Ethyl 4-nitrobenzoate
- IUPAC
- ethyl 4-nitrobenzoate
- English name
- Ethyl p-nitrobenzoate
- Molecular formula
- C9H9NO4
- Molecular weight
- 195.17
Names & synonyms
Ethyl 4-nitrobenzoateEthyl p-nitrobenzoate4-Nitrobenzoic acid ethyl esterBenzoic acid, 4-nitro-, ethyl esterEthyl para-nitrobenzoateUNII-1OCH6Y8NAR1OCH6Y8NAREINECS 202-786-2BRN 1912879AI3-08652NSC-67634-09-00-01074 (Beilstein Handbook Reference)
Show more names
PNBA-ME4-(ethoxycarbonyl)nitrobenzeneAKOS B029802Benzocaine ImpurityRARECHEM AL BI 0193Ethyl p-nitrobenzoatEthyl4-Nitrobenzoate>4-Nitrobenzoicacidester
DTXSID10526664-ETHOXYCARBONYL-1-NITROBENZENEETHYL 4-NITROBENZOATE [USP-RS]NITROBENZOIC ACID, ETHYL ESTER, 4-ETHYL 4-NITROBENZOATE [USP IMPURITY]ETHYL 4-NITROBENZOATE (USP-RS)ETHYL 4-NITROBENZOATE (USP IMPURITY)RefChem:138782
Database identifiers
- CAS
99-77-4- PubChem CID
- 7457
- DTXSID
DTXSID1052666- ChEMBL
CHEMBL2260715- UNII
- 1OCH6Y8NAR
- EC Number
- 202-786-2
- Nikkaji
- J92.428H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 215
Experimental & physicochemical properties
SpringerMaterials PropertiesDensity
LogP2.33
Physicochemical properties
- Melting point
- 55 · 55-59 °C (lit.)
- Boiling point
- 182 °C · 182 °C
- Density
- 1.3544 · 1.3544 (rough estimate)
- refractive index
- 1.57 · 1.5700 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- Chloroform (Slightly), Ethyl Acetate (Slightly)
- form
- Crystalline Powder
- color
- Yellow
- Merck
- 14 · 14,3832
- BRN
- 1912879 · 1912879
- InChI
- InChI=1S/C9H9NO4/c1-2-14-9(11)7-3-5-8(6-4-7)10(12)13/h3-6H,2H2,1H3
- InChIKey
- PHWSCBWNPZDYRI-UHFFFAOYSA-N
- SMILES
- C(OCC)(=O)C1=CC=C([N+]([O-])=O)C=C1
- CAS DataBase Reference
- 99 · 99-77-4(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 1 OCH6Y8NAR · 1OCH6Y8NAR
- NIST Chemistry Reference
- 4 · Ethyl 4-nitrobenzoate(99-77-4)
- EPA Substance Registry System
- 4 · Ethyl 4-nitrobenzoate (99-77-4)
- UNSPSC Code
- 41116107 · 41116107
- NACRES
- 24 · NA.24
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 303 · H303
- Precautionary statements
- 270 · P270-P301+P312-P403-P501c
- PPE
- 95 · Eyeshields, Gloves, type N95 (US)
- Risk Statements
- 33 · 33
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
- RTECS
- 5600000 · DH5600000
- TSCA
- TSCA listed
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 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 (66.7%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- DH5600000
- hs_code
- 29163990
- risk_code
- 33
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 22-24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H303
- Precautionary statements
- P270-P301+P312-P403-P501c
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-nitro-, ethyl ester: INACTIVE
Applications
UsesEthyl 4-Nitrobenzoate is used in preparation of p-dimethylaminobenzoate compounds.
General DescriptionPharmaceutical secondary standards for application in quality control provide pharma laboratories and manufacturers with a convenient and cost-effective alternative to the preparation of in-house working standards
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 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]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
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上海柯维化学技术有限公司021-64609169 18901607656 · [email protected]
嘉兴市艾森化工有限公司0573-85285100 18627885956 · [email protected]
Pure Chemistry Scientific Inc.001-857-928-2050 or 1-888-588-9418 · [email protected]
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Related reactions
3 records
Compound notes
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