Basic information
- CAS
42860-10-6- Standard SMILES
O=C(O)c1ccc(Cl)c(Br)c1- InChIKey
NLEPZGNUPNMRGF-UHFFFAOYSA-N- Molecular formula
- C7H4BrClO2
- Average molar mass
- 235.46 g/mol
- Monoisotopic mass
- 233.90831915
Names & identifiers
- Preferred name
- 3-Bromo-4-chlorobenzoic acid
- IUPAC
- 3-bromo-4-chlorobenzoic acid
- English name
- 3-Bromo-4-chlorobenzoic acid
- Molecular formula
- C7H4BrClO2
- Molecular weight
- 235.46
Names & synonyms
3-Bromo-4-chlorobenzoic acid42860-10-6DTXSID90370784RefChem:277433DTXCID50321818626-775-03-bromo-4-chloro-benzoic AcidMFCD00079706Benzoic acid, 3-bromo-4-chloro-3-Bromo-4-chlorobenzoicAcid3-Bromo-4-chlorobenzoic acid, 97%CS-W019483
Show more names
Ovalbumin-AF647Dapagliflozin Impurity 503-Bromo-4-chlorobenzoicaci3-BROMO4-CHLOROBENZOIC AIDDapagliflozin Impurity 1583-BroM-4-chlorobenzoic acid3-Bromo-4-chlorobenzoic Acid >
AC-26005TS-03315B33084-chloro-3-bromobenzoic acidA20172Dapagliflozin Impurity N24SCHEMBL112432orb3143898
Database identifiers
- CAS
42860-10-6- PubChem CID
- 2735544
- DTXSID
DTXSID90370784- EC Number
- 626-775-0
- Nikkaji
- J3.069.965C
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 163
Physicochemical properties
- Melting point
- 218 · 218-222 °C (lit.)
- Boiling point
- 347.4 · 347.4±27.0 °C(Predicted)
- Density
- 1.809 · 1.809±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 3.58 · 3.58±0.10(Predicted)
- form
- Crystalline Powder
- color
- White to off-white
- BRN
- 2438796 · 2438796
- InChI
- 1S/C7H4BrClO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,(H,10,11)
- InChIKey
- NLEPZGNUPNMRGF-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(Cl)c(Br)c1
- CAS DataBase Reference
- 42860 · 42860-10-6(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
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 47 reports by companies from 7 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
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- 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
Applications
Uses3-Bromo-4-chlorobenzoic acid can be synthesized via diazotization of 3-amino-4-chlorobenzoic acid followed by reaction with copper(I)bromide.
General Description3-Bromo-4-chlorobenzoic acid may be used to synthesize 3-bromo-4-chlorobenzophenone via a multi-step reaction procedure.
Upstream & downstream products
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海策嵘生物科技有限公司[email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Related reactions
48 records
Compound notes
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