Basic information
- CAS
56961-27-4- Standard SMILES
O=C(O)c1cccc(Br)c1Cl- InChIKey
LNURMIDMOXCNEH-UHFFFAOYSA-N- Molecular formula
- C7H4BrClO2
- Average molar mass
- 235.46 g/mol
- Monoisotopic mass
- 233.90832
Names & identifiers
- Preferred name
- 3-Bromo-2-chlorobenzoic acid
- IUPAC
- 3-bromo-2-chlorobenzoic acid
- English name
- 3-BROMO-2-CHLOROBENZOIC ACID
- Molecular formula
- C7H4BrClO2
- Molecular weight
- 235.46
Names & synonyms
3-bromo-2-chlorobenzoic acid56961-27-4DTXSID80275017RefChem:93117DTXCID60226466611-434-0MFCD015693993-Bromo-2-chlorobenzoicacid3-bromo-2-chloro-benzoic AcidSCHEMBL156051CL8067AKOS015889368
Show more names
3-BROMO-2-CHLOROBENZALDEHYDE2-chloro-3-broMobenzoic acid
SS-4589SY024817EN300-86387Z1258974854Benzoic acid, 3-bromo-2-chloro-FT-0658984US36FB84HECS-W005002
Database identifiers
- CAS
56961-27-4- PubChem CID
- 33124
- DTXSID
DTXSID80275017- UNII
- US36FB84HE
- EC Number
- 611-434-0
- Nikkaji
- J813.254B
Properties
Computed structural properties
- XLogP
- 2.8
- 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
- 168 · 168-169℃
- Boiling point
- 336.3 · 336.3±27.0 °C(Predicted)
- Density
- 1.809 · 1.809±0.06 g/cm3 (20 ºC 760 Torr)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 2.5 · 2.50±0.25(Predicted)
- form
- crystalline needles
- color
- Off-white
- InChI
- InChI=1S/C7H4BrClO2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
- InChIKey
- LNURMIDMOXCNEH-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=CC(Br)=C1Cl
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335-H302+H312+H332-H315
- Precautionary statements
- 280 · P280-P301+P312-P362+P364
- HS Code
- 2916399090 · 2916399090
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, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2916399090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H335-H302+H312+H332-H315
- Precautionary statements
- P280-P301+P312-P362+P364
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers100 total
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
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上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
上海容立化学科技有限公司021-69992220 13701886816 · [email protected]
Related reactions
6 records
Compound notes
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