Basic information
- Standard SMILES
Nc1ccc(C(=O)O)cc1[N+](=O)[O-]- InChIKey
ZZNAYFWAXZJITH-UHFFFAOYSA-N- Molecular formula
- C7H6N2O4
- Average molar mass
- 182.13 g/mol
- Monoisotopic mass
- 182.03275667
Names & identifiers
- Preferred name
- Benzoic acid, 4-amino-3-nitro-
- IUPAC
- 4-amino-3-nitrobenzoic acid
- English name
- 4-Amino-3-nitrobenzoic acid
- Molecular formula
- C7H6N2O4
- Molecular weight
- 182.13
Names & synonyms
4-Amino-3-nitrobenzoic acid1588-83-6Benzoic acid, 4-amino-3-nitro-4-Carboxy-2-nitroaniline3-Nitro-4-aminobenzoic acid3-Nitro-4-aminobenozic acidEINECS 216-453-4NSC 20673DTXSID7061805RefChem:565958DTXCID0035112216-453-4
Show more names
RARECHEM AL BO 02614-Amino-3-nitro-benzoesure4-amino-3-nitro-benzoicaci4-amino-3-nitorobenzoicacid3-NITRO-4-AMINO BENZOIC ACID4-Aminno-3-nitrobenzoic acid
4-Amino-3-nitro-benzoic acidMFCD000170094-amino3-nitrobenzoic acid4WN3LT7BG24-Amino-3-nitrobenzoic acid, 97%NSC-20673CS-W008978AS-8188
Database identifiers
- CAS
1588-83-6- PubChem CID
- 74115
- DTXSID
DTXSID7061805- ChEMBL
CHEMBL1558258- UNII
- 4WN3LT7BG2
- EC Number
- 216-453-4
- Nikkaji
- J26.956E
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 225
Experimental & physicochemical properties
Solubility>27.3 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 280 °C · 280 °C (dec.) (lit.)
- Boiling point
- 315.51 °C · 315.51°C (rough estimate)
- Density
- 1.5181 · 1.5181 (rough estimate)
- refractive index
- 1.588 · 1.5880 (estimate)
- Flash point
- 290 °C · 290°C
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- form
- Crystalline Powder
- pka
- 4.19 · 4.19±0.10(Predicted)
- color
- Ochre to yellow
- Decomposition
- 290 · 290 ºC
- BRN
- 645206 · 645206
- Major Application
- peptide synthesis
- InChI
- InChI=1S/C7H6N2O4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,8H2,(H,10,11)
- InChIKey
- ZZNAYFWAXZJITH-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(N)C([N+]([O-])=O)=C1
- CAS DataBase Reference
- 1588 · 1588-83-6(CAS DataBase Reference)
- FDA UNII
- 4 WN3LT7BG2 · 4WN3LT7BG2
- NIST Chemistry Reference
- 4 · Benzoic acid, 4-amino-3-nitro-(1588-83-6)
- EPA Substance Registry System
- 4 · Benzoic acid, 4-amino-3-nitro- (1588-83-6)
- UNSPSC Code
- 12352106 · 12352106
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29224999 · 29224999
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 50 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29224999
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- safety_code
- 26-36-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-amino-3-nitro-: ACTIVE
Applications
Usespeptide synthesis
Upstream & downstream products
Downstream products
Suppliers50 total
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]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
山东前元高分子材料有限公司18678041314 18765609661 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
安徽省大利生物科技有限责任公司15705632007
科瑞迪化学400-821-5857 021-64326257 · [email protected]
衢州明锋化工有限公司0570-3062502 13819002126;13819008176 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
太原市瑞和丰科贸有限公司+86 351 7031519 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
武汉卡诺斯科技有限公司027-83238443 15327105076 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
上海景颜化工科技有限公司13817811078 · [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]
上海泰坦科技股份有限公司400-6009262 15618770481 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
苏州启航生物科技有限公司18662190603;18151111370 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
上海耐士化工科技有限公司400-188-0725 +86 21 34310725 13611771617
天津希恩思生化科技有限公司400 638 7771 · [email protected]
湖南汇百侍生物科技有限公司0731-85526065 13308475853 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
上海特伯化学科技有限公司+86-21-60341587 · [email protected]
南京诺利斯医药科技有限公司13901585132 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
常州市尚科医药化工材料有限公司0519-85269522 15906111708 · [email protected]
上海肯恩化学科技有限公司13120367189;18621755571 · [email protected]
上海纳谦化学科技有限公司13598610367 13598610367 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
潍坊市前进精细化工有限公司18753684562 · [email protected]
郑州科豫隆化工产品有限公司17319789407 17319789407 · [email protected]
成都瑞欧克科技有限公司028-64353063 · [email protected]
南通海晴医药科技有限公司0513-86266699-8010 19040080082
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
南京世洲生物科技有限公司025-85563444 18351873721 · [email protected]
Related reactions
60 records
Linked notes
Loading…