Basic information
- CAS
7499-07-2- Standard SMILES
Cc1cc(Cl)ccc1C(=O)O- InChIKey
XXFKOBGFMUIWDH-UHFFFAOYSA-N- Molecular formula
- C8H7ClO2
- Average molar mass
- 170.59 g/mol
- Monoisotopic mass
- 170.0134572
Names & identifiers
- Preferred name
- 4-Chloro-2-methylbenzoic acid
- IUPAC
- 4-chloro-2-methylbenzoic acid
- English name
- 4-CHLORO-2-METHYLBENZOIC ACID
- Molecular formula
- C8H7ClO2
- Molecular weight
- 170.59
Names & synonyms
4-Chloro-2-methylbenzoic acid7499-07-2DTXSID60324678RefChem:98383DTXCID40275795625-372-7Benzoic acid, 4-chloro-2-methyl-MFCD000458524-Chloro-o-toluic acid4-chloro-2-methyl-benzoic acido-Toluic acid, 4-chloro-NSC-407521
Show more names
RARECHEM AL BO 04722-METHYL-4-CHLOROBENZOIC ACIDBenzoic acid,4-chloro-2-methyl-4-Chloro-2-methylbenzoicacid,98%4-Chloro-2-methylbenzoic Acid >4-Chloro-2-Methylbenzoic Acid, 97+%2-Carboxy-5-chlorotoluene, 4-Chloro-o-toluic acid
4-chloro-2-methylbenzoicacidNSC407521P66MF6GZK7SCHEMBL109654orb3030525SCHEMBL8483793XXFKOBGFMUIWDH-UHFFFAOYSA-NCL8113
Database identifiers
- CAS
7499-07-2- PubChem CID
- 348269
- DTXSID
DTXSID60324678- UNII
- P66MF6GZK7
- EC Number
- 625-372-7、917-372-3
- Nikkaji
- J855.110C
Properties
Computed structural properties
- XLogP
- 2.4
- 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
- 158
Physicochemical properties
- Melting point
- 167 · 167-171 °C (lit.)
- Boiling point
- 300.3 · 300.3±22.0 °C(Predicted)
- Density
- 1.31 · 1.310±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 3.63 · 3.63±0.25(Predicted)
- color
- White
- InChI
- InChI=1S/C8H7ClO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
- InChIKey
- XXFKOBGFMUIWDH-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(Cl)C=C1C
- CAS DataBase Reference
- 7499 · 7499-07-2(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302-H318
- Precautionary statements
- 280 · P280-P301+P312+P330-P305+P351+P338+P310
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xn,Xi
- Risk Statements
- 22 · 22-41
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29163990 · 29163990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 4 OralEye · Acute Tox. 4 OralEye Dam. 1
Safety & regulation
GHS classification
GHS Classification
Danger
H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (88.6%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAcute Tox. 4 (88.6%)；Skin Irrit. 2 (11.4%)；Eye Dam. 1 (88.6%)；Eye Irrit. 2A (11.4%)
Regulatory information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 22-41
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H318
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1
- Precautionary statements
- P280-P301+P312+P330-P305+P351+P338+P310
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-chloro-2-methyl-: ACTIVE
Applications
Uses4-Chloro-2-methylbenzoic acid can be used in the synthesis of:4-chloro-2-methylbenzophenone via Freidel Craft′s acylation with benzene4-chloro-2-methyl-5-(methylsulfonyl)benzoic acid4-chloro-2-methyl-3-nitrobenzoic acid methyl ester
General Description4-Chloro-2-methylbenzoic acid can be synthesized from 4-chlorobenzoic acid via a multi-step reaction process.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 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]
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INTATRADE GmbH+49 3493/605464 · [email protected]
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Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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Clearsynth Labs Limited+91-22-26355700 · [email protected]
上海皋翔化工有限公司021-57816257 18930243658 · [email protected]
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上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
Labnetwork lnc.+86-27-50766799 +86-18062016861 · [email protected]
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Related reactions
80 records
Compound notes
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