Basic information
- CAS
827-94-1- Standard SMILES
Nc1c(Br)cc([N+](=O)[O-])cc1Br- InChIKey
YMZIFDLWYUSZCC-UHFFFAOYSA-N- Molecular formula
- C6H4Br2N2O2
- Average molar mass
- 295.92 g/mol
- Monoisotopic mass
- 293.86395
Overview
structure in first source
Names & identifiers
- Preferred name
- 2,6-Dibromo-4-nitroaniline
- IUPAC
- 2,6-dibromo-4-nitroaniline
- English name
- 2,6-Dibromo-4-nitroaniline
- Molecular formula
- C6H4Br2N2O2
- Molecular weight
- 295.92
Names & synonyms
2,6-DIBROMO-4-NITROANILINE827-94-1Benzenamine, 2,6-dibromo-4-nitro-Aniline, 2,6-dibromo-4-nitro-GWI915PON9DTXSID7052573NSC-38765DTXCID4031146RefChem:83140212-577-82,6-dibromo-4-nitro-anilin27-94-1
Show more names
HSDB 6072SBB007584AKOS B015999ZINC03861371190268_ALDRICHEINECS 212-577-8TIMTEC-BB SBB0075842,6-Dibromo-4-nitroa
MFCD00007639NSC 387652,6-dibromo-4-nitro-aniline2,6-DIBROMO-4-NITROBENZENAMINE2,6-DIBROMO-P-NITROANILINENSC38765Aniline,6-dibromo-4-nitro-2,6-dibromo-4-nitrophenylamine
Database identifiers
- CAS
827-94-1- PubChem CID
- 13231
- DTXSID
DTXSID7052573- ChEMBL
CHEMBL3560559- UNII
- GWI915PON9
- EC Number
- 212-577-8
- Nikkaji
- J38.263I
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 71.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 173
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Aromatics (Nitrogen)
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Color/FormYELLOW NEEDLES FROM ALCOHOL OR ACETIC ACID
Solubility
> 10% IN ACETIC ACID
Slightly sol in water
Boiling Point207 °C
Physical DescriptionYellow solid; [HSDB]
Collision Cross Section134.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7052573]
Physicochemical properties
- Melting point
- 205 · 205-207 °C (lit.)
- Boiling point
- 207 °C · 207°C (rough estimate)
- Density
- 2.2265 · 2.2265 (rough estimate)
- refractive index
- 1.622 · 1.6220 (estimate)
- storage temp.
- 2 · 2-8°C, protect from light
- pka
- -3.43 · -3.43±0.20(Predicted)
- form
- powder to crystal
- color
- Light orange to Yellow to Green
- BRN
- 2110915 · 2110915
- Henry's Law Constant
- 8.2 · 8.2×103 mol/(m3Pa) at 25℃, Zhang et al. (2010)
- Stability
- Stable. Incompatible with strong oxidizing agents, acids and acid chlorides, chloroformates.
- InChI
- InChI=1S/C6H4Br2N2O2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H,9H2
- InChIKey
- YMZIFDLWYUSZCC-UHFFFAOYSA-N
- SMILES
- C1(N)=C(Br)C=C([N+]([O-])=O)C=C1Br
- CAS DataBase Reference
- 827 · 827-94-1(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 915 PON9 · GWI915PON9
- EPA Substance Registry System
- 2 · 2,6-Dibromo-4-nitroaniline (827-94-1)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302+H312+H332
- Precautionary statements
- 261 · P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 20 · 20/21/22-36/37/38
- Safety Statements
- 36 · 36-37/39-26
- RIDADR
- 2811 · 2811
- WGK Germany
- 3 · 3
- RTECS
- 2599000 · BX2599000
- TSCA
- TSCA listed
- HS Code
- 29214200 · 29214200
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Hazardous Substances Data
- 827 · 827-94-1(Hazardous Substances Data)
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryEmergency treatment: Methemoglobinemia; [HSDB] May cause irritation; [MSDSonline] See p-Nitroaniline.
TSCA RequirementsSection 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, use, and exposure to EPA as cited in the preamble of the 51 FR 41329.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety & protection
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Toxicology
Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Regulatory information
TSCA RequirementsSection 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, use, and exposure to EPA as cited in the preamble of the 51 FR 41329.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- BX2599000
- ridadr
- 2811
- hs_code
- 29214200
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36-37/39-26
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302+H312+H332
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
- Precautionary statements
- P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312
- Hazardous Substances Data
- 827-94-1(Hazardous Substances Data)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenamine, 2,6-dibromo-4-nitro-: ACTIVE
Applications
Uses2,6-Dibromo-4-nitroaniline is an intermediate in the synthesis of PBB 180 (P215190), a brominated biphenyls that can be used as a flame retardant and often incorporated into consumer products including appliances, electronics and plastics.
Uses2,6-Dibromo-4-nitroaniline has been used in the synthesis of:blue disperse dyes7-bromo-5-iodo-4-oxo-1,4-dihydroquinoline-2-carboxylic aciddiphenols-amides such as N-(2,6-dibromo-4-nitrophenyl)-4,4-bis(4-hydroxyphenyl)-pentanamide and N-(2,6-diiodo-4-nitrophenyl)-4,4-bis(4-hydroxyphenyl)-pentanamide
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers103 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]
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武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Hebei Yanxi Chemical Co., Ltd.+86-17531190177 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
Syntechem Co.,Ltd[email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
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武汉盈邦医药有限公司+86-13296627870; +86-13971566811 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
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江苏艾康生物医药研发有限公司025-66028182 17714375163 · [email protected]
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上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
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Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
上海博熠生物医药科技有限公司021-021-54331997 18321536537 · [email protected]
厦门志信化学有限公司+86-5922680277 +86-13806087780 · [email protected]
成都京欣科技有限公司028-85005297 13980656781 · [email protected]
Related reactions
18 records
Compound notes
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