Basic information
- Standard SMILES
O=Cc1cc(O)c(O)c([N+](=O)[O-])c1- InChIKey
BBFJODMCHICIAA-UHFFFAOYSA-N- Molecular formula
- C7H5NO5
- Average molar mass
- 183.12 g/mol
- Monoisotopic mass
- 183.01677226
Overview
structure in first source
Names & identifiers
- Preferred name
- 3,4-Dihydroxy-5-nitrobenzaldehyde
- IUPAC
- 3,4-dihydroxy-5-nitrobenzaldehyde
- English name
- 3-Nitro-4,5-dihydroxybenzaldehyde
- Molecular formula
- C7H5NO5
- Molecular weight
- 183.12
Names & synonyms
3,4-Dihydroxy-5-nitrobenzaldehyde116313-85-0Benzaldehyde, 3,4-dihydroxy-5-nitro-34J6743XV2DTXSID60151345DHNB compoundRefChem:486225DTXCID9073836441-810-8601-421-83,4-Dihydroxy-5-nitrobenzaldehdyeEntacapone EP Impurity C
Show more names
3,4-Dihydroxy-5-Nitro Benzyaldehyde3,4-Dihydroxy-5-Nitrobenzaldeh4-Dihydroxy-5-nitrobenzaldehyde3,4-Dihydro-5-nitrobenzaldehyde3,4-dihydroxy-5-nitro-benzaldehyd5-NITRO-3,4-DIHYDROXYBENZALDEHYDE
3-NITRO-4,5-DIHYDROXYBENZALDEHYDE3,4-Dihydroxy-5-nitro-benzaldehydeMFCD00871897CHEMBL12443,4-dihydroxy5-nitrobenzaldehyde3,4-DIHYDROXY-5-NITROBENZALDEHYDE (RAT)3,4-dihydroxy-5-nitrobenz-aldehyde3,4-dihydroxy-5-nitro benzaldehyde
Database identifiers
- CAS
116313-85-0- PubChem CID
- 5748957
- DTXSID
DTXSID60151345- ChEMBL
CHEMBL1244- UNII
- 34J6743XV2
- EC Number
- 441-810-8、601-421-8
- Nikkaji
- J472.275B
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 103 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 213
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 147 °C · 147 °C
- Boiling point
- 310.9 · 310.9±42.0 °C(Predicted)
- Density
- 1.667 · 1.667±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- DMSO
- form
- Solid
- pka
- 4.78 · 4.78±0.38(Predicted)
- color
- Dark Yellow
- InChI
- InChI=1S/C7H5NO5/c9-3-4-1-5(8(12)13)7(11)6(10)2-4/h1-3,10-11H
- InChIKey
- BBFJODMCHICIAA-UHFFFAOYSA-N
- SMILES
- C(=O)C1=CC([N+]([O-])=O)=C(O)C(O)=C1
- CAS DataBase Reference
- 116313 · 116313-85-0(CAS DataBase Reference)
- FDA UNII
- 34 J6743XV2 · 34J6743XV2
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319
- Precautionary statements
- 264 · P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
- Hazard Codes
- T
- Risk Statements
- 25 · 25-36-43
- Safety Statements
- 26 · 26-36/37-45
- RTECS
- 5665000 · CU5665000
- HS Code
- 2912.49 · 2912.49.2600
- Toxicity
- 312 mg/kg · mouse,LDLo,oral,312mg/kg (312mg/kg),Helvetica Chimica Acta. Vol. 72, Pg. 952, 1989.
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Danger
H302: Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Danger
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)
Hazard information
Regulatory InformationStatus: Active Update: 09-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/20520
Hazard Classes and Categories
Acute Tox. 4 (100%)
Acute Tox. 4 (71.4%)
Acute toxicity - category 4
Acute Tox. 4 *
Safety data
- rtecs
- CU5665000
- hs_code
- 2912.49.2600
- Toxicity
- mouse,LDLo,oral,312mg/kg (312mg/kg),Helvetica Chimica Acta. Vol. 72, Pg. 952, 1989.
- risk_code
- 25-36-43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T
- safety_code
- 26-36/37-45
- Hazard statements
- H302-H315-H319
- REACH Registrations
- Active
- Precautionary statements
- P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
Chemistry & industry
Applications
Uses3,4-Dihydroxy-5-nitrobenzaldehyde (Entacapone EP Impurity C) is an Entacapone (E558500) impurity.
UsesEntacapone (E558500) impurity.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
天津始加生物医药科技有限公司15022261580 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
济南百隆化学有限公司[email protected] · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
南京望知星医药科技有限公司18569809817 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
南京仕浪药业有限公司86-25-87797880,81,82 -809 · [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]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
上海尚饮思生化医药有限公司021-021-57872719 13761402923 · [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]
上海常丰生物医药科技有限公司+86-021-61727342 13611721451 · [email protected]
广州九植医药科技有限公司020-89854820 · [email protected]
孝感深远化工有限公司15527621225; 15527621225 · [email protected]
苏州施亚生物科技有限公司86(512)5235 8471 17715136450 · [email protected]
上海健超生物科技有限公司150-2103-5486 18017383231 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
惠州拓康生物科技有限公司+86 (0752) 222-7171, +86 15815821171
Yangzhou Model Electronic Materials Co., Ltd.+8613761402923 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
郑州鸿晟医药科技有限公司0371-0371-13526885213 15637198702 · [email protected]
上海石洋化工有限公司021-56795766 · [email protected]
成都零六生物科技有限公司400-1166-196 13458535857 · [email protected]
上海御略医药科技有限公司021-60345187 13671753212 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
凯试（上海）科技有限公司021-50135380 · [email protected]
湖北巨胜科技有限公司027-59599241 18871490274 · [email protected]
池州凯隆进出口贸易有限公司[email protected]
南京熙泽医药科技有限公司025-66023220 15250997978 · [email protected]
TargetMol中国（陶术生物）021-021-33632979 15002134094 · [email protected]
九鼎化学（上海）科技有限公司4009209199 · [email protected]
BOC Sciences16314854226; +8616314854226 · [email protected]
西安美川生物科技有限公司029-89275612 +8618991951683 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
Related reactions
212 records
Linked notes
Loading…